Molecule SMILES: CC1CCN=C(N)C1=O
Rotational constants A, B, C (GHz): 2.20009, 1.72553, 1.154
Dipole moment mu (Debye): 1.0772
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1111.8811
Zero-point vibrational energy (Hartree): 0.160726
Internal energy at 0 K (Hartree): -419.253564
Internal energy at 298.15 K (Hartree): -419.244843
Enthalpy at 298.15 K (Hartree): -419.243899
Free energy at 298.15 K (Hartree): -419.286669
Heat capacity at 298.15 K (cal/mol K): 33.525
Atomization energy at 0 K (kcal/mol): -1843.559318609
Atomization energy at 298.15 K (kcal/mol): -1854.9730798101
Atomization enthalpy at 298.15 K (kcal/mol): -1865.641987828
Atomization free energy at 298.15 K (kcal/mol): -1714.4618920391