Molecule SMILES: OC12CC1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.77228, 1.64452, 1.18831
Dipole moment mu (Debye): 1.3115
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 987.3592
Zero-point vibrational energy (Hartree): 0.101359
Internal energy at 0 K (Hartree): -473.883184
Internal energy at 298.15 K (Hartree): -473.875703
Enthalpy at 298.15 K (Hartree): -473.874758
Free energy at 298.15 K (Hartree): -473.915099
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1487.4228607491
Atomization energy at 298.15 K (kcal/mol): -1495.1713418811
Atomization enthalpy at 298.15 K (kcal/mol): -1502.874642365
Atomization free energy at 298.15 K (kcal/mol): -1390.802162474