Molecule SMILES: c1cocc1OCC=O
Rotational constants A, B, C (GHz): 7.07755, 0.72911, 0.66378
Dipole moment mu (Debye): 1.862
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1564.4093
Zero-point vibrational energy (Hartree): 0.111181
Internal energy at 0 K (Hartree): -457.775294
Internal energy at 298.15 K (Hartree): -457.767081
Enthalpy at 298.15 K (Hartree): -457.766136
Free energy at 298.15 K (Hartree): -457.809511
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1568.3250860831
Atomization energy at 298.15 K (kcal/mol): -1576.5034108801
Atomization enthalpy at 298.15 K (kcal/mol): -1584.7997073691
Atomization free energy at 298.15 K (kcal/mol): -1466.771539559