Molecule SMILES: O=CC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.47428, 1.58801, 1.47007
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1004.3205
Zero-point vibrational energy (Hartree): 0.160831
Internal energy at 0 K (Hartree): -423.022863
Internal energy at 298.15 K (Hartree): -423.0151
Enthalpy at 298.15 K (Hartree): -423.014155
Free energy at 298.15 K (Hartree): -423.055584
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1859.667474639
Atomization energy at 298.15 K (kcal/mol): -1871.6830169711
Atomization enthalpy at 298.15 K (kcal/mol): -1882.35129748
Atomization free energy at 298.15 K (kcal/mol): -1730.689274779