Molecule SMILES: O=CC1(CC2CN12)C=O
Rotational constants A, B, C (GHz): 2.47161, 1.61904, 1.22359
Dipole moment mu (Debye): 3.1881
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1028.5912
Zero-point vibrational energy (Hartree): 0.122173
Internal energy at 0 K (Hartree): -437.843829
Internal energy at 298.15 K (Hartree): -437.835502
Enthalpy at 298.15 K (Hartree): -437.834558
Free energy at 298.15 K (Hartree): -437.877311
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1599.0604769031
Atomization energy at 298.15 K (kcal/mol): -1608.055818418
Atomization enthalpy at 298.15 K (kcal/mol): -1616.945738421
Atomization free energy at 298.15 K (kcal/mol): -1490.3081471311