Molecule SMILES: O=C1CCC1C#N
Rotational constants A, B, C (GHz): 4.54498, 2.26204, 1.62776
Dipole moment mu (Debye): 5.1134
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 721.2381
Zero-point vibrational energy (Hartree): 0.089818
Internal energy at 0 K (Hartree): -323.396217
Internal energy at 298.15 K (Hartree): -323.389779
Enthalpy at 298.15 K (Hartree): -323.388835
Free energy at 298.15 K (Hartree): -323.427013
Heat capacity at 298.15 K (cal/mol K): 22.635
Atomization energy at 0 K (kcal/mol): -1262.894492968
Atomization energy at 298.15 K (kcal/mol): -1269.520360499
Atomization enthalpy at 298.15 K (kcal/mol): -1276.0395515
Atomization free energy at 298.15 K (kcal/mol): -1184.337896276