Molecule SMILES: OC1CC1CC#N
Rotational constants A, B, C (GHz): 6.71869, 1.47692, 1.3421
Dipole moment mu (Debye): 4.5785
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 869.3087
Zero-point vibrational energy (Hartree): 0.113112
Internal energy at 0 K (Hartree): -324.571682
Internal energy at 298.15 K (Hartree): -324.564481
Enthalpy at 298.15 K (Hartree): -324.563536
Free energy at 298.15 K (Hartree): -324.603339
Heat capacity at 298.15 K (cal/mol K): 25.682
Atomization energy at 0 K (kcal/mol): -1372.6577397391
Atomization energy at 298.15 K (kcal/mol): -1380.581923391
Atomization enthalpy at 298.15 K (kcal/mol): -1388.286478893
Atomization free energy at 298.15 K (kcal/mol): -1281.270466524