Molecule SMILES: O=COC1CC1C#N
Rotational constants A, B, C (GHz): 3.07656, 1.65633, 1.17731
Dipole moment mu (Debye): 6.0659
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 962.6699
Zero-point vibrational energy (Hartree): 0.094326
Internal energy at 0 K (Hartree): -398.611403
Internal energy at 298.15 K (Hartree): -398.603763
Enthalpy at 298.15 K (Hartree): -398.602819
Free energy at 298.15 K (Hartree): -398.644291
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1357.4017409311
Atomization energy at 298.15 K (kcal/mol): -1364.161895388
Atomization enthalpy at 298.15 K (kcal/mol): -1371.273454885
Atomization free energy at 298.15 K (kcal/mol): -1270.77475099