Molecule SMILES: COC(=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.61836, 1.12648, 0.81638
Dipole moment mu (Debye): 2.4115
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1354.3249
Zero-point vibrational energy (Hartree): 0.122151
Internal energy at 0 K (Hartree): -475.056958
Internal energy at 298.15 K (Hartree): -475.046995
Enthalpy at 298.15 K (Hartree): -475.046051
Free energy at 298.15 K (Hartree): -475.09366
Heat capacity at 298.15 K (cal/mol K): 33.439
Atomization energy at 0 K (kcal/mol): -1596.1249898011
Atomization energy at 298.15 K (kcal/mol): -1604.093099083
Atomization enthalpy at 298.15 K (kcal/mol): -1612.983019086
Atomization free energy at 298.15 K (kcal/mol): -1489.137215337