Molecule SMILES: CC1CC2C1CC2=O
Rotational constants A, B, C (GHz): 4.02731, 1.58988, 1.43607
Dipole moment mu (Debye): 3.0544
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 936.3143
Zero-point vibrational energy (Hartree): 0.153801
Internal energy at 0 K (Hartree): -347.801411
Internal energy at 298.15 K (Hartree): -347.793974
Enthalpy at 298.15 K (Hartree): -347.79303
Free energy at 298.15 K (Hartree): -347.833303
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1761.228255282
Atomization energy at 298.15 K (kcal/mol): -1772.5598128041
Atomization enthalpy at 298.15 K (kcal/mol): -1782.636352326
Atomization free energy at 298.15 K (kcal/mol): -1641.1129925381