Molecule SMILES: O=CN1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.20468, 1.20523, 1.0047
Dipole moment mu (Debye): 2.1147
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1163.7208
Zero-point vibrational energy (Hartree): 0.123263
Internal energy at 0 K (Hartree): -437.878796
Internal energy at 298.15 K (Hartree): -437.870645
Enthalpy at 298.15 K (Hartree): -437.869701
Free energy at 298.15 K (Hartree): -437.912002
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1621.0025841061
Atomization energy at 298.15 K (kcal/mol): -1630.1083672051
Atomization enthalpy at 298.15 K (kcal/mol): -1638.998287208
Atomization free energy at 298.15 K (kcal/mol): -1512.07706185