Molecule SMILES: O=C1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.87599, 2.31279, 1.94398
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 708.1986
Zero-point vibrational energy (Hartree): 0.108716
Internal energy at 0 K (Hartree): -382.525499
Internal energy at 298.15 K (Hartree): -382.519752
Enthalpy at 298.15 K (Hartree): -382.518808
Free energy at 298.15 K (Hartree): -382.555307
Heat capacity at 298.15 K (cal/mol K): 22.799
Atomization energy at 0 K (kcal/mol): -1452.1003791391
Atomization energy at 298.15 K (kcal/mol): -1460.937588386
Atomization enthalpy at 298.15 K (kcal/mol): -1468.642143888
Atomization free energy at 298.15 K (kcal/mol): -1357.163287511