Molecule SMILES: OC1C2CC2C=C1C#N
Rotational constants A, B, C (GHz): 3.20663, 1.39313, 1.0807
Dipole moment mu (Debye): 3.9098
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1087.7198
Zero-point vibrational energy (Hartree): 0.125485
Internal energy at 0 K (Hartree): -400.758183
Internal energy at 298.15 K (Hartree): -400.75044
Enthalpy at 298.15 K (Hartree): -400.749496
Free energy at 298.15 K (Hartree): -400.790475
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1681.992693852
Atomization energy at 298.15 K (kcal/mol): -1691.3551281321
Atomization enthalpy at 298.15 K (kcal/mol): -1700.245048135
Atomization free energy at 298.15 K (kcal/mol): -1572.7496520421