Molecule SMILES: O=CN1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.01392, 1.02965, 0.89285
Dipole moment mu (Debye): 4.3598
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1257.4112
Zero-point vibrational energy (Hartree): 0.123353
Internal energy at 0 K (Hartree): -437.878741
Internal energy at 298.15 K (Hartree): -437.870569
Enthalpy at 298.15 K (Hartree): -437.869624
Free energy at 298.15 K (Hartree): -437.912228
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1620.968071111
Atomization energy at 298.15 K (kcal/mol): -1630.0606765211
Atomization enthalpy at 298.15 K (kcal/mol): -1638.949969015
Atomization free energy at 298.15 K (kcal/mol): -1512.2188788841