Molecule SMILES: OC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 4.33495, 1.35327, 1.2651
Dipole moment mu (Debye): 4.3481
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 948.3817
Zero-point vibrational energy (Hartree): 0.09374
Internal energy at 0 K (Hartree): -398.60512
Internal energy at 298.15 K (Hartree): -398.597468
Enthalpy at 298.15 K (Hartree): -398.596524
Free energy at 298.15 K (Hartree): -398.637217
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1353.4591018841
Atomization energy at 298.15 K (kcal/mol): -1360.2117262331
Atomization enthalpy at 298.15 K (kcal/mol): -1367.32328573
Atomization free energy at 298.15 K (kcal/mol): -1266.335752324