Molecule SMILES: O=CC1CC1CC#N
Rotational constants A, B, C (GHz): 5.77892, 0.97005, 0.88289
Dipole moment mu (Debye): 1.3795
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1229.5118
Zero-point vibrational energy (Hartree): 0.117993
Internal energy at 0 K (Hartree): -362.673262
Internal energy at 298.15 K (Hartree): -362.665267
Enthalpy at 298.15 K (Hartree): -362.664323
Free energy at 298.15 K (Hartree): -362.706514
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1532.5520530111
Atomization energy at 298.15 K (kcal/mol): -1540.86717477
Atomization enthalpy at 298.15 K (kcal/mol): -1549.164726277
Atomization free energy at 298.15 K (kcal/mol): -1433.038538246