Molecule SMILES: O=C1COC2OC1C=C2
Rotational constants A, B, C (GHz): 2.83738, 1.8977, 1.5252
Dipole moment mu (Debye): 2.6266
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 874.172
Zero-point vibrational energy (Hartree): 0.114127
Internal energy at 0 K (Hartree): -457.771189
Internal energy at 298.15 K (Hartree): -457.764549
Enthalpy at 298.15 K (Hartree): -457.763604
Free energy at 298.15 K (Hartree): -457.80233
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1565.7491616381
Atomization energy at 298.15 K (kcal/mol): -1574.914558092
Atomization enthalpy at 298.15 K (kcal/mol): -1583.210854581
Atomization free energy at 298.15 K (kcal/mol): -1462.26539743