Molecule SMILES: OC12CC1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.92648, 1.50781, 1.18471
Dipole moment mu (Debye): 2.8703
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1027.8718
Zero-point vibrational energy (Hartree): 0.110536
Internal energy at 0 K (Hartree): -457.714171
Internal energy at 298.15 K (Hartree): -457.706122
Enthalpy at 298.15 K (Hartree): -457.705178
Free energy at 298.15 K (Hartree): -457.746801
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1529.9698534761
Atomization energy at 298.15 K (kcal/mol): -1538.2510897491
Atomization enthalpy at 298.15 K (kcal/mol): -1546.548013747
Atomization free energy at 298.15 K (kcal/mol): -1427.4204501691