Molecule SMILES: O=CC1CCC=C1C#N
Rotational constants A, B, C (GHz): 2.27834, 1.45887, 0.99398
Dipole moment mu (Debye): 3.6324
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1168.0937
Zero-point vibrational energy (Hartree): 0.124507
Internal energy at 0 K (Hartree): -400.790511
Internal energy at 298.15 K (Hartree): -400.782214
Enthalpy at 298.15 K (Hartree): -400.78127
Free energy at 298.15 K (Hartree): -400.824442
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1702.278804804
Atomization energy at 298.15 K (kcal/mol): -1711.2935990981
Atomization enthalpy at 298.15 K (kcal/mol): -1720.183519101
Atomization free energy at 298.15 K (kcal/mol): -1594.0642502451