Molecule SMILES: OC1CC=CC1C#N
Rotational constants A, B, C (GHz): 3.67248, 1.80867, 1.37852
Dipole moment mu (Debye): 4.8088
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 882.2804
Zero-point vibrational energy (Hartree): 0.119701
Internal energy at 0 K (Hartree): -362.682914
Internal energy at 298.15 K (Hartree): -362.67564
Enthalpy at 298.15 K (Hartree): -362.674696
Free energy at 298.15 K (Hartree): -362.714587
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1538.608769879
Atomization energy at 298.15 K (kcal/mol): -1547.3763256271
Atomization enthalpy at 298.15 K (kcal/mol): -1555.673877134
Atomization free energy at 298.15 K (kcal/mol): -1438.104418403