Molecule SMILES: CC12OC1CC2C(N)=O
Rotational constants A, B, C (GHz): 2.65396, 1.33592, 1.22368
Dipole moment mu (Debye): 3.2531
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1108.6159
Zero-point vibrational energy (Hartree): 0.146978
Internal energy at 0 K (Hartree): -439.091665
Internal energy at 298.15 K (Hartree): -439.082966
Enthalpy at 298.15 K (Hartree): -439.082022
Free energy at 298.15 K (Hartree): -439.12523
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1754.2371775131
Atomization energy at 298.15 K (kcal/mol): -1764.7761911681
Atomization enthalpy at 298.15 K (kcal/mol): -1774.852103181
Atomization free energy at 298.15 K (kcal/mol): -1632.1659692161