Molecule SMILES: CC12CC1N=CN2C=O
Rotational constants A, B, C (GHz): 2.74633, 1.57171, 1.14684
Dipole moment mu (Debye): 3.7809
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1068.0007
Zero-point vibrational energy (Hartree): 0.136662
Internal energy at 0 K (Hartree): -418.032349
Internal energy at 298.15 K (Hartree): -418.024463
Enthalpy at 298.15 K (Hartree): -418.023519
Free energy at 298.15 K (Hartree): -418.064684
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1705.0875350881
Atomization energy at 298.15 K (kcal/mol): -1715.2481608161
Atomization enthalpy at 298.15 K (kcal/mol): -1724.7310768241
Atomization free energy at 298.15 K (kcal/mol): -1588.87788836