Molecule SMILES: CC1C(O)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.67925, 1.35962, 1.15691
Dipole moment mu (Debye): 2.1976
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1105.8201
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -439.087858
Internal energy at 298.15 K (Hartree): -439.078651
Enthalpy at 298.15 K (Hartree): -439.077707
Free energy at 298.15 K (Hartree): -439.121581
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1751.8482507501
Atomization energy at 298.15 K (kcal/mol): -1762.068489833
Atomization enthalpy at 298.15 K (kcal/mol): -1772.144401846
Atomization free energy at 298.15 K (kcal/mol): -1629.876188875