Molecule SMILES: OC1(CCC1C#N)C=O
Rotational constants A, B, C (GHz): 2.26098, 1.44627, 1.09104
Dipole moment mu (Debye): 5.0084
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1124.4415
Zero-point vibrational energy (Hartree): 0.122718
Internal energy at 0 K (Hartree): -437.895973
Internal energy at 298.15 K (Hartree): -437.887275
Enthalpy at 298.15 K (Hartree): -437.886331
Free energy at 298.15 K (Hartree): -437.929772
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1631.7813061991
Atomization energy at 298.15 K (kcal/mol): -1640.5438418751
Atomization enthalpy at 298.15 K (kcal/mol): -1649.433761878
Atomization free energy at 298.15 K (kcal/mol): -1523.22789678