Molecule SMILES: CC12OC1CC2C=O
Rotational constants A, B, C (GHz): 3.33109, 1.70851, 1.37697
Dipole moment mu (Debye): 3.2542
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 926.3616
Zero-point vibrational energy (Hartree): 0.128547
Internal energy at 0 K (Hartree): -383.715412
Internal energy at 298.15 K (Hartree): -383.707672
Enthalpy at 298.15 K (Hartree): -383.706728
Free energy at 298.15 K (Hartree): -383.747732
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1570.9298759421
Atomization energy at 298.15 K (kcal/mol): -1580.29356524
Atomization enthalpy at 298.15 K (kcal/mol): -1589.184112752
Atomization free energy at 298.15 K (kcal/mol): -1464.19812515