Molecule SMILES: COC1COCOC1=O
Rotational constants A, B, C (GHz): 2.86947, 1.39352, 0.99016
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1167.1955
Zero-point vibrational energy (Hartree): 0.135891
Internal energy at 0 K (Hartree): -496.113862
Internal energy at 298.15 K (Hartree): -496.105366
Enthalpy at 298.15 K (Hartree): -496.104422
Free energy at 298.15 K (Hartree): -496.147588
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1643.7610805181
Atomization energy at 298.15 K (kcal/mol): -1653.538298247
Atomization enthalpy at 298.15 K (kcal/mol): -1663.0212142551
Atomization free energy at 298.15 K (kcal/mol): -1528.272441631