Molecule SMILES: COC1C2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.10102, 1.69451, 1.1167
Dipole moment mu (Debye): 3.7194
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1136.7896
Zero-point vibrational energy (Hartree): 0.1462
Internal energy at 0 K (Hartree): -439.071031
Internal energy at 298.15 K (Hartree): -439.062104
Enthalpy at 298.15 K (Hartree): -439.06116
Free energy at 298.15 K (Hartree): -439.104723
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1741.2891568071
Atomization energy at 298.15 K (kcal/mol): -1751.68509841
Atomization enthalpy at 298.15 K (kcal/mol): -1761.761010423
Atomization free energy at 298.15 K (kcal/mol): -1619.297642153