Molecule SMILES: O=C1OC2COC1C=C2
Rotational constants A, B, C (GHz): 2.73901, 1.81142, 1.79435
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 849.4958
Zero-point vibrational energy (Hartree): 0.11509
Internal energy at 0 K (Hartree): -457.791592
Internal energy at 298.15 K (Hartree): -457.785233
Enthalpy at 298.15 K (Hartree): -457.784289
Free energy at 298.15 K (Hartree): -457.822186
Heat capacity at 298.15 K (cal/mol K): 25.608
Atomization energy at 0 K (kcal/mol): -1578.552227765
Atomization energy at 298.15 K (kcal/mol): -1587.8939542481
Atomization enthalpy at 298.15 K (kcal/mol): -1596.190878246
Atomization free energy at 298.15 K (kcal/mol): -1474.7252161341