Molecule SMILES: COC1COCC1=O
Rotational constants A, B, C (GHz): 3.51308, 1.7633, 1.24338
Dipole moment mu (Debye): 1.1761
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 954.4929
Zero-point vibrational energy (Hartree): 0.129572
Internal energy at 0 K (Hartree): -420.875227
Internal energy at 298.15 K (Hartree): -420.867356
Enthalpy at 298.15 K (Hartree): -420.866412
Free energy at 298.15 K (Hartree): -420.907894
Heat capacity at 298.15 K (cal/mol K): 27.924
Atomization energy at 0 K (kcal/mol): -1534.5393740141
Atomization energy at 298.15 K (kcal/mol): -1543.820232124
Atomization enthalpy at 298.15 K (kcal/mol): -1552.710779636
Atomization free energy at 298.15 K (kcal/mol): -1427.769345173