Molecule SMILES: O=C1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.3192, 2.35624, 1.61422
Dipole moment mu (Debye): 2.6184
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 777.6151
Zero-point vibrational energy (Hartree): 0.107904
Internal energy at 0 K (Hartree): -382.546577
Internal energy at 298.15 K (Hartree): -382.540241
Enthalpy at 298.15 K (Hartree): -382.539297
Free energy at 298.15 K (Hartree): -382.577097
Heat capacity at 298.15 K (cal/mol K): 24.37
Atomization energy at 0 K (kcal/mol): -1465.3270138411
Atomization energy at 298.15 K (kcal/mol): -1473.7946202871
Atomization enthalpy at 298.15 K (kcal/mol): -1481.499175789
Atomization free energy at 298.15 K (kcal/mol): -1370.8367086211