Molecule SMILES: c1cocc1CC=O
Rotational constants A, B, C (GHz): 6.05089, 1.13834, 1.05528
Dipole moment mu (Debye): 2.4894
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1071.6651
Zero-point vibrational energy (Hartree): 0.106934
Internal energy at 0 K (Hartree): -382.573508
Internal energy at 298.15 K (Hartree): -382.566287
Enthalpy at 298.15 K (Hartree): -382.565343
Free energy at 298.15 K (Hartree): -382.606586
Heat capacity at 298.15 K (cal/mol K): 25.328
Atomization energy at 0 K (kcal/mol): -1482.2264587201
Atomization energy at 298.15 K (kcal/mol): -1490.138719701
Atomization enthalpy at 298.15 K (kcal/mol): -1497.843275203
Atomization free energy at 298.15 K (kcal/mol): -1389.3413215221