Molecule SMILES: CC1CC1C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.08494, 1.3813, 1.22071
Dipole moment mu (Debye): 3.4414
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1176.9418
Zero-point vibrational energy (Hartree): 0.168747
Internal energy at 0 K (Hartree): -403.150399
Internal energy at 298.15 K (Hartree): -403.140387
Enthalpy at 298.15 K (Hartree): -403.139443
Free energy at 298.15 K (Hartree): -403.1849
Heat capacity at 298.15 K (cal/mol K): 37.297
Atomization energy at 0 K (kcal/mol): -1927.4265239681
Atomization energy at 298.15 K (kcal/mol): -1938.9193513031
Atomization enthalpy at 298.15 K (kcal/mol): -1950.181255326
Atomization free energy at 298.15 K (kcal/mol): -1792.8277259951