Molecule SMILES: OC1(CC#N)C2CC1O2
Rotational constants A, B, C (GHz): 3.59712, 1.22403, 1.1008
Dipole moment mu (Debye): 2.4973
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1101.1254
Zero-point vibrational energy (Hartree): 0.123349
Internal energy at 0 K (Hartree): -437.824512
Internal energy at 298.15 K (Hartree): -437.816645
Enthalpy at 298.15 K (Hartree): -437.815701
Free energy at 298.15 K (Hartree): -437.857105
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1586.9388855501
Atomization energy at 298.15 K (kcal/mol): -1596.222881205
Atomization enthalpy at 298.15 K (kcal/mol): -1605.112801208
Atomization free energy at 298.15 K (kcal/mol): -1477.628700277