Molecule SMILES: O=C1CC2OC2C1
Rotational constants A, B, C (GHz): 5.63966, 2.52408, 2.04049
Dipole moment mu (Debye): 2.9125
Isotropic polarizability alpha (Bohr^3): 52.91
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 626.3895
Zero-point vibrational energy (Hartree): 0.10212
Internal energy at 0 K (Hartree): -344.466563
Internal energy at 298.15 K (Hartree): -344.460884
Enthalpy at 298.15 K (Hartree): -344.45994
Free energy at 298.15 K (Hartree): -344.49621
Heat capacity at 298.15 K (cal/mol K): 21.457
Atomization energy at 0 K (kcal/mol): -1318.9655596631
Atomization energy at 298.15 K (kcal/mol): -1326.9562592691
Atomization enthalpy at 298.15 K (kcal/mol): -1334.068446275
Atomization free energy at 298.15 K (kcal/mol): -1233.0545574911