Molecule SMILES: OC1C2CC1C2OC=O
Rotational constants A, B, C (GHz): 4.37091, 0.90707, 0.82642
Dipole moment mu (Debye): 3.1029
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1364.7226
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -458.925224
Internal energy at 298.15 K (Hartree): -458.917056
Enthalpy at 298.15 K (Hartree): -458.916112
Free energy at 298.15 K (Hartree): -458.959092
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1662.0648905391
Atomization energy at 298.15 K (kcal/mol): -1672.048558729
Atomization enthalpy at 298.15 K (kcal/mol): -1681.531474737
Atomization free energy at 298.15 K (kcal/mol): -1546.921381602