Molecule SMILES: OC1C(=O)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.80772, 1.26892, 1.11298
Dipole moment mu (Debye): 2.6273
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1087.1576
Zero-point vibrational energy (Hartree): 0.098197
Internal energy at 0 K (Hartree): -473.824488
Internal energy at 298.15 K (Hartree): -473.81578
Enthalpy at 298.15 K (Hartree): -473.814836
Free energy at 298.15 K (Hartree): -473.857852
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1450.5905924851
Atomization energy at 298.15 K (kcal/mol): -1457.569120074
Atomization enthalpy at 298.15 K (kcal/mol): -1465.273048067
Atomization free energy at 298.15 K (kcal/mol): -1354.879154751