Molecule SMILES: CC12CC1C1(NC21)C=O
Rotational constants A, B, C (GHz): 3.73007, 1.17294, 1.13867
Dipole moment mu (Debye): 2.981
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1146.4984
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -401.881678
Internal energy at 298.15 K (Hartree): -401.873538
Enthalpy at 298.15 K (Hartree): -401.872594
Free energy at 298.15 K (Hartree): -401.914063
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1759.1442978931
Atomization energy at 298.15 K (kcal/mol): -1770.0347165881
Atomization enthalpy at 298.15 K (kcal/mol): -1780.110628601
Atomization free energy at 298.15 K (kcal/mol): -1636.5886526481