Molecule SMILES: O=COC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.14219, 1.24965, 0.98385
Dipole moment mu (Debye): 4.9348
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1160.4569
Zero-point vibrational energy (Hartree): 0.110667
Internal energy at 0 K (Hartree): -457.765831
Internal energy at 298.15 K (Hartree): -457.757691
Enthalpy at 298.15 K (Hartree): -457.756746
Free energy at 298.15 K (Hartree): -457.799682
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1562.3869684161
Atomization energy at 298.15 K (kcal/mol): -1570.6111013701
Atomization enthalpy at 298.15 K (kcal/mol): -1578.907397859
Atomization free energy at 298.15 K (kcal/mol): -1460.6037535981