Molecule SMILES: O=CCC1CC1C#N
Rotational constants A, B, C (GHz): 4.37131, 1.09113, 0.94369
Dipole moment mu (Debye): 3.8931
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1172.0668
Zero-point vibrational energy (Hartree): 0.117695
Internal energy at 0 K (Hartree): -362.672785
Internal energy at 298.15 K (Hartree): -362.664692
Enthalpy at 298.15 K (Hartree): -362.663747
Free energy at 298.15 K (Hartree): -362.70648
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1532.252731218
Atomization energy at 298.15 K (kcal/mol): -1540.5063570951
Atomization enthalpy at 298.15 K (kcal/mol): -1548.803281093
Atomization free energy at 298.15 K (kcal/mol): -1433.01720294