Molecule SMILES: OC12CC1OC(=O)NC2
Rotational constants A, B, C (GHz): 3.65092, 1.33195, 1.13475
Dipole moment mu (Debye): 5.2855
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1055.567
Zero-point vibrational energy (Hartree): 0.125355
Internal energy at 0 K (Hartree): -475.044965
Internal energy at 298.15 K (Hartree): -475.037283
Enthalpy at 298.15 K (Hartree): -475.036339
Free energy at 298.15 K (Hartree): -475.076995
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1588.5992743641
Atomization energy at 298.15 K (kcal/mol): -1597.998731675
Atomization enthalpy at 298.15 K (kcal/mol): -1606.888651678
Atomization free energy at 298.15 K (kcal/mol): -1478.6797778521