Molecule SMILES: COC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.53934, 2.05416, 1.45862
Dipole moment mu (Debye): 2.6889
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 903.1618
Zero-point vibrational energy (Hartree): 0.127901
Internal energy at 0 K (Hartree): -420.84146
Internal energy at 298.15 K (Hartree): -420.833104
Enthalpy at 298.15 K (Hartree): -420.83216
Free energy at 298.15 K (Hartree): -420.874743
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1513.350277611
Atomization energy at 298.15 K (kcal/mol): -1522.326793856
Atomization enthalpy at 298.15 K (kcal/mol): -1531.217341368
Atomization free energy at 298.15 K (kcal/mol): -1406.966794314