Molecule SMILES: OC1(CC(C1)C#N)C=O
Rotational constants A, B, C (GHz): 2.91265, 1.21344, 0.99256
Dipole moment mu (Debye): 2.7432
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1171.7475
Zero-point vibrational energy (Hartree): 0.123126
Internal energy at 0 K (Hartree): -437.898776
Internal energy at 298.15 K (Hartree): -437.890321
Enthalpy at 298.15 K (Hartree): -437.889377
Free energy at 298.15 K (Hartree): -437.932184
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1633.5402139261
Atomization energy at 298.15 K (kcal/mol): -1642.455234289
Atomization enthalpy at 298.15 K (kcal/mol): -1651.345154292
Atomization free energy at 298.15 K (kcal/mol): -1524.7414484881