Molecule SMILES: CC1CC1C(O)C#N
Rotational constants A, B, C (GHz): 3.6796, 1.35809, 1.09807
Dipole moment mu (Debye): 3.822
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1084.3106
Zero-point vibrational energy (Hartree): 0.140995
Internal energy at 0 K (Hartree): -363.857735
Internal energy at 298.15 K (Hartree): -363.848934
Enthalpy at 298.15 K (Hartree): -363.84799
Free energy at 298.15 K (Hartree): -363.891429
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1647.967900854
Atomization energy at 298.15 K (kcal/mol): -1657.5543558471
Atomization enthalpy at 298.15 K (kcal/mol): -1667.037899364
Atomization free energy at 298.15 K (kcal/mol): -1535.3607832951