Molecule SMILES: O=COC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.55944, 1.04231, 0.98042
Dipole moment mu (Debye): 2.7144
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1178.4257
Zero-point vibrational energy (Hartree): 0.11056
Internal energy at 0 K (Hartree): -457.690488
Internal energy at 298.15 K (Hartree): -457.682956
Enthalpy at 298.15 K (Hartree): -457.682012
Free energy at 298.15 K (Hartree): -457.723137
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1515.1085578291
Atomization energy at 298.15 K (kcal/mol): -1523.714216255
Atomization enthalpy at 298.15 K (kcal/mol): -1532.011140253
Atomization free energy at 298.15 K (kcal/mol): -1412.5710771931