Molecule SMILES: O=CC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 2.39729, 1.73923, 1.23225
Dipole moment mu (Debye): 3.8999
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 992.6687
Zero-point vibrational energy (Hartree): 0.098896
Internal energy at 0 K (Hartree): -436.643828
Internal energy at 298.15 K (Hartree): -436.635982
Enthalpy at 298.15 K (Hartree): -436.635038
Free energy at 298.15 K (Hartree): -436.676453
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1473.9006693081
Atomization energy at 298.15 K (kcal/mol): -1481.420737164
Atomization enthalpy at 298.15 K (kcal/mol): -1489.124665157
Atomization free energy at 298.15 K (kcal/mol): -1377.981526095