Molecule SMILES: CC12CC1(C=O)N=CN2
Rotational constants A, B, C (GHz): 2.67698, 1.70179, 1.26682
Dipole moment mu (Debye): 4.0876
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1005.4762
Zero-point vibrational energy (Hartree): 0.135692
Internal energy at 0 K (Hartree): -418.022647
Internal energy at 298.15 K (Hartree): -418.014489
Enthalpy at 298.15 K (Hartree): -418.013545
Free energy at 298.15 K (Hartree): -418.054893
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1698.9994427701
Atomization energy at 298.15 K (kcal/mol): -1708.9893860501
Atomization enthalpy at 298.15 K (kcal/mol): -1718.4723020581
Atomization free energy at 298.15 K (kcal/mol): -1582.7339477411