Molecule SMILES: OCC1COCOC1=O
Rotational constants A, B, C (GHz): 2.74869, 1.43053, 1.03439
Dipole moment mu (Debye): 4.1374
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1127.6826
Zero-point vibrational energy (Hartree): 0.137138
Internal energy at 0 K (Hartree): -496.126996
Internal energy at 298.15 K (Hartree): -496.118879
Enthalpy at 298.15 K (Hartree): -496.117935
Free energy at 298.15 K (Hartree): -496.160432
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1652.0027837241
Atomization energy at 298.15 K (kcal/mol): -1662.017827364
Atomization enthalpy at 298.15 K (kcal/mol): -1671.500743372
Atomization free energy at 298.15 K (kcal/mol): -1536.3321672271