Molecule SMILES: OC1C2C3C1OC23C=O
Rotational constants A, B, C (GHz): 4.91744, 1.14386, 1.06383
Dipole moment mu (Debye): 3.8924
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1098.0127
Zero-point vibrational energy (Hartree): 0.111109
Internal energy at 0 K (Hartree): -457.687682
Internal energy at 298.15 K (Hartree): -457.680229
Enthalpy at 298.15 K (Hartree): -457.679285
Free energy at 298.15 K (Hartree): -457.719665
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1513.3477675751
Atomization energy at 298.15 K (kcal/mol): -1522.0029992121
Atomization enthalpy at 298.15 K (kcal/mol): -1530.29992321
Atomization free energy at 298.15 K (kcal/mol): -1410.392365945