Molecule SMILES: COC1COC1C=O
Rotational constants A, B, C (GHz): 2.51452, 2.16752, 1.2877
Dipole moment mu (Debye): 2.2218
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 937.192
Zero-point vibrational energy (Hartree): 0.128232
Internal energy at 0 K (Hartree): -420.844783
Internal energy at 298.15 K (Hartree): -420.836505
Enthalpy at 298.15 K (Hartree): -420.835561
Free energy at 298.15 K (Hartree): -420.878063
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1515.4354900181
Atomization energy at 298.15 K (kcal/mol): -1524.460951965
Atomization enthalpy at 298.15 K (kcal/mol): -1533.351499477
Atomization free energy at 298.15 K (kcal/mol): -1409.0501241941