Molecule SMILES: COC1COC1(C)C=O
Rotational constants A, B, C (GHz): 1.94451, 1.57089, 1.14115
Dipole moment mu (Debye): 1.6968
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1159.91
Zero-point vibrational energy (Hartree): 0.155548
Internal energy at 0 K (Hartree): -460.141827
Internal energy at 298.15 K (Hartree): -460.13181
Enthalpy at 298.15 K (Hartree): -460.130866
Free energy at 298.15 K (Hartree): -460.178313
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -1797.6426025521
Atomization energy at 298.15 K (kcal/mol): -1808.243112089
Atomization enthalpy at 298.15 K (kcal/mol): -1818.912020107
Atomization free energy at 298.15 K (kcal/mol): -1670.770950405