Molecule SMILES: OC1(C#N)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.44523, 1.83022, 1.20744
Dipole moment mu (Debye): 4.6243
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 978.3431
Zero-point vibrational energy (Hartree): 0.100111
Internal energy at 0 K (Hartree): -436.648709
Internal energy at 298.15 K (Hartree): -436.641131
Enthalpy at 298.15 K (Hartree): -436.640187
Free energy at 298.15 K (Hartree): -436.680659
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1476.963540737
Atomization energy at 298.15 K (kcal/mol): -1484.651781005
Atomization enthalpy at 298.15 K (kcal/mol): -1492.355708998
Atomization free energy at 298.15 K (kcal/mol): -1380.620828949