Molecule SMILES: OC(CC1CC1O)C#N
Rotational constants A, B, C (GHz): 3.0965, 0.88328, 0.81679
Dipole moment mu (Debye): 4.8278
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1440.7178
Zero-point vibrational energy (Hartree): 0.146107
Internal energy at 0 K (Hartree): -439.070786
Internal energy at 298.15 K (Hartree): -439.061156
Enthalpy at 298.15 K (Hartree): -439.060211
Free energy at 298.15 K (Hartree): -439.106086
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1741.1354171021
Atomization energy at 298.15 K (kcal/mol): -1751.090219878
Atomization enthalpy at 298.15 K (kcal/mol): -1761.165504382
Atomization free energy at 298.15 K (kcal/mol): -1620.1529369201