Molecule SMILES: CC1C2C(=O)NC12CO
Rotational constants A, B, C (GHz): 2.68838, 1.27575, 1.04081
Dipole moment mu (Debye): 4.3358
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1188.24
Zero-point vibrational energy (Hartree): 0.14677
Internal energy at 0 K (Hartree): -439.074835
Internal energy at 298.15 K (Hartree): -439.065878
Enthalpy at 298.15 K (Hartree): -439.064934
Free energy at 298.15 K (Hartree): -439.108543
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1743.6762010431
Atomization energy at 298.15 K (kcal/mol): -1754.053317376
Atomization enthalpy at 298.15 K (kcal/mol): -1764.129229389
Atomization free energy at 298.15 K (kcal/mol): -1621.694726533