Molecule SMILES: c1cocc1OC=O
Rotational constants A, B, C (GHz): 7.65736, 1.18729, 1.06009
Dipole moment mu (Debye): 3.2382
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1015.4465
Zero-point vibrational energy (Hartree): 0.083865
Internal energy at 0 K (Hartree): -418.51239
Internal energy at 298.15 K (Hartree): -418.505766
Enthalpy at 298.15 K (Hartree): -418.504822
Free energy at 298.15 K (Hartree): -418.54399
Heat capacity at 298.15 K (cal/mol K): 23.417
Atomization energy at 0 K (kcal/mol): -1307.541130809
Atomization energy at 298.15 K (kcal/mol): -1314.050281666
Atomization enthalpy at 298.15 K (kcal/mol): -1320.568845158
Atomization free energy at 298.15 K (kcal/mol): -1226.843473409