Molecule SMILES: OC1C2COC12C=O
Rotational constants A, B, C (GHz): 3.64121, 1.75299, 1.51339
Dipole moment mu (Debye): 3.2681
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 845.9363
Zero-point vibrational energy (Hartree): 0.105894
Internal energy at 0 K (Hartree): -419.628533
Internal energy at 298.15 K (Hartree): -419.621408
Enthalpy at 298.15 K (Hartree): -419.620464
Free energy at 298.15 K (Hartree): -419.659975
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1380.0792886821
Atomization energy at 298.15 K (kcal/mol): -1388.051163018
Atomization enthalpy at 298.15 K (kcal/mol): -1395.7557185201
Atomization free energy at 298.15 K (kcal/mol): -1285.911523088