Molecule SMILES: CN1C2C(CC12C)C=O
Rotational constants A, B, C (GHz): 2.79636, 1.15221, 0.95989
Dipole moment mu (Debye): 2.6973
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1293.226
Zero-point vibrational energy (Hartree): 0.168821
Internal energy at 0 K (Hartree): -403.114896
Internal energy at 298.15 K (Hartree): -403.105595
Enthalpy at 298.15 K (Hartree): -403.104651
Free energy at 298.15 K (Hartree): -403.149062
Heat capacity at 298.15 K (cal/mol K): 34.428
Atomization energy at 0 K (kcal/mol): -1905.148071941
Atomization energy at 298.15 K (kcal/mol): -1917.0870581751
Atomization enthalpy at 298.15 K (kcal/mol): -1928.348962198
Atomization free energy at 298.15 K (kcal/mol): -1770.3390584531