Molecule SMILES: CC12CC1C(=O)N2C=N
Rotational constants A, B, C (GHz): 2.38055, 1.59198, 1.13274
Dipole moment mu (Debye): 5.7222
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1107.5801
Zero-point vibrational energy (Hartree): 0.135255
Internal energy at 0 K (Hartree): -418.004608
Internal energy at 298.15 K (Hartree): -417.996062
Enthalpy at 298.15 K (Hartree): -417.995118
Free energy at 298.15 K (Hartree): -418.037979
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1687.6798079191
Atomization energy at 298.15 K (kcal/mol): -1697.4262777071
Atomization enthalpy at 298.15 K (kcal/mol): -1706.909193715
Atomization free energy at 298.15 K (kcal/mol): -1572.1202605151