Molecule SMILES: OC(C#N)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.44183, 1.03758, 0.84371
Dipole moment mu (Debye): 4.4556
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1270.3786
Zero-point vibrational energy (Hartree): 0.099731
Internal energy at 0 K (Hartree): -473.847034
Internal energy at 298.15 K (Hartree): -473.838605
Enthalpy at 298.15 K (Hartree): -473.837661
Free energy at 298.15 K (Hartree): -473.880946
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1464.7384103991
Atomization energy at 298.15 K (kcal/mol): -1471.8920129991
Atomization enthalpy at 298.15 K (kcal/mol): -1479.595940992
Atomization free energy at 298.15 K (kcal/mol): -1369.3708475971