Molecule SMILES: O=C(CC1CO1)C#N
Rotational constants A, B, C (GHz): 5.72141, 1.06025, 0.96162
Dipole moment mu (Debye): 4.111
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1141.9377
Zero-point vibrational energy (Hartree): 0.093421
Internal energy at 0 K (Hartree): -398.588956
Internal energy at 298.15 K (Hartree): -398.58104
Enthalpy at 298.15 K (Hartree): -398.580096
Free energy at 298.15 K (Hartree): -398.622686
Heat capacity at 298.15 K (cal/mol K): 26.619
Atomization energy at 0 K (kcal/mol): -1343.3160464081
Atomization energy at 298.15 K (kcal/mol): -1349.903008381
Atomization enthalpy at 298.15 K (kcal/mol): -1357.014567878
Atomization free energy at 298.15 K (kcal/mol): -1257.217419045