Molecule SMILES: CC12OCC1CC2=O
Rotational constants A, B, C (GHz): 2.92739, 2.26691, 1.71288
Dipole moment mu (Debye): 3.4946
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 817.1687
Zero-point vibrational energy (Hartree): 0.129305
Internal energy at 0 K (Hartree): -383.726145
Internal energy at 298.15 K (Hartree): -383.718727
Enthalpy at 298.15 K (Hartree): -383.717782
Free energy at 298.15 K (Hartree): -383.757797
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1577.664930039
Atomization energy at 298.15 K (kcal/mol): -1587.230677235
Atomization enthalpy at 298.15 K (kcal/mol): -1596.120597238
Atomization free energy at 298.15 K (kcal/mol): -1470.514003235