Molecule SMILES: CC1CC1C(O)CC#N
Rotational constants A, B, C (GHz): 3.47186, 0.84024, 0.76419
Dipole moment mu (Debye): 5.3151
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1532.4121
Zero-point vibrational energy (Hartree): 0.16929
Internal energy at 0 K (Hartree): -403.151138
Internal energy at 298.15 K (Hartree): -403.141039
Enthalpy at 298.15 K (Hartree): -403.140095
Free energy at 298.15 K (Hartree): -403.186774
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -1927.8902531191
Atomization energy at 298.15 K (kcal/mol): -1939.328487171
Atomization enthalpy at 298.15 K (kcal/mol): -1950.590391194
Atomization free energy at 298.15 K (kcal/mol): -1794.0036778611