Molecule SMILES: O=C1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.77023, 2.35325, 2.23882
Dipole moment mu (Debye): 3.0831
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 676.321
Zero-point vibrational energy (Hartree): 0.109679
Internal energy at 0 K (Hartree): -382.545185
Internal energy at 298.15 K (Hartree): -382.539776
Enthalpy at 298.15 K (Hartree): -382.538832
Free energy at 298.15 K (Hartree): -382.574552
Heat capacity at 298.15 K (cal/mol K): 22.157
Atomization energy at 0 K (kcal/mol): -1464.4535213131
Atomization energy at 298.15 K (kcal/mol): -1473.5028286021
Atomization enthalpy at 298.15 K (kcal/mol): -1481.207384104
Atomization free energy at 298.15 K (kcal/mol): -1369.239698216