Molecule SMILES: O=C1OC2COCC12
Rotational constants A, B, C (GHz): 3.9921, 2.06238, 1.69139
Dipole moment mu (Debye): 4.276
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 764.0526
Zero-point vibrational energy (Hartree): 0.109219
Internal energy at 0 K (Hartree): -419.704917
Internal energy at 298.15 K (Hartree): -419.698858
Enthalpy at 298.15 K (Hartree): -419.697914
Free energy at 298.15 K (Hartree): -419.735273
Heat capacity at 298.15 K (cal/mol K): 22.896
Atomization energy at 0 K (kcal/mol): -1428.0109361381
Atomization energy at 298.15 K (kcal/mol): -1436.651735068
Atomization enthalpy at 298.15 K (kcal/mol): -1444.35629057
Atomization free energy at 298.15 K (kcal/mol): -1333.16169577