Molecule SMILES: CC1CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.95506, 1.75277, 1.57897
Dipole moment mu (Debye): 4.1572
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 858.5442
Zero-point vibrational energy (Hartree): 0.131187
Internal energy at 0 K (Hartree): -383.756331
Internal energy at 298.15 K (Hartree): -383.749356
Enthalpy at 298.15 K (Hartree): -383.748412
Free energy at 298.15 K (Hartree): -383.787616
Heat capacity at 298.15 K (cal/mol K): 26.317
Atomization energy at 0 K (kcal/mol): -1596.606916713
Atomization energy at 298.15 K (kcal/mol): -1606.450650396
Atomization enthalpy at 298.15 K (kcal/mol): -1615.341197908
Atomization free energy at 298.15 K (kcal/mol): -1489.2256941061