Molecule SMILES: c1c[nH]c2c1OCC2=O
Rotational constants A, B, C (GHz): 3.23315, 1.69425, 1.11958
Dipole moment mu (Debye): 3.19
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 995.089
Zero-point vibrational energy (Hartree): 0.103957
Internal energy at 0 K (Hartree): -436.738202
Internal energy at 298.15 K (Hartree): -436.731567
Enthalpy at 298.15 K (Hartree): -436.730623
Free energy at 298.15 K (Hartree): -436.769249
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1533.1212036741
Atomization energy at 298.15 K (kcal/mol): -1541.401184929
Atomization enthalpy at 298.15 K (kcal/mol): -1549.105112922
Atomization free energy at 298.15 K (kcal/mol): -1436.211851259