Molecule SMILES: O=C1CC=CCC1C#N
Rotational constants A, B, C (GHz): 1.97011, 1.75193, 1.33258
Dipole moment mu (Debye): 3.509
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1027.9225
Zero-point vibrational energy (Hartree): 0.125133
Internal energy at 0 K (Hartree): -400.793844
Internal energy at 298.15 K (Hartree): -400.785894
Enthalpy at 298.15 K (Hartree): -400.78495
Free energy at 298.15 K (Hartree): -400.826755
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1704.370292301
Atomization energy at 298.15 K (kcal/mol): -1713.602832218
Atomization enthalpy at 298.15 K (kcal/mol): -1722.492752221
Atomization free energy at 298.15 K (kcal/mol): -1595.515678562