Molecule SMILES: O=CC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.19649, 1.54713, 1.07242
Dipole moment mu (Debye): 5.7916
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1115.0112
Zero-point vibrational energy (Hartree): 0.124431
Internal energy at 0 K (Hartree): -400.736281
Internal energy at 298.15 K (Hartree): -400.728324
Enthalpy at 298.15 K (Hartree): -400.72738
Free energy at 298.15 K (Hartree): -400.769309
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1668.2489917341
Atomization energy at 298.15 K (kcal/mol): -1677.4771390881
Atomization enthalpy at 298.15 K (kcal/mol): -1686.367059091
Atomization free energy at 298.15 K (kcal/mol): -1559.4677965481