Molecule SMILES: O=C1C2OC2C1C1CO1
Rotational constants A, B, C (GHz): 2.98862, 1.32632, 1.01994
Dipole moment mu (Debye): 1.5219
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1124.3743
Zero-point vibrational energy (Hartree): 0.111038
Internal energy at 0 K (Hartree): -457.700689
Internal energy at 298.15 K (Hartree): -457.693058
Enthalpy at 298.15 K (Hartree): -457.692114
Free energy at 298.15 K (Hartree): -457.733687
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1521.5097771381
Atomization energy at 298.15 K (kcal/mol): -1530.0533121731
Atomization enthalpy at 298.15 K (kcal/mol): -1538.350236171
Atomization free energy at 298.15 K (kcal/mol): -1419.191297143