Molecule SMILES: c1c[nH]cc1C(=O)C=O
Rotational constants A, B, C (GHz): 3.22408, 1.30833, 0.93067
Dipole moment mu (Debye): 4.3047
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1157.6514
Zero-point vibrational energy (Hartree): 0.101782
Internal energy at 0 K (Hartree): -436.745457
Internal energy at 298.15 K (Hartree): -436.737791
Enthalpy at 298.15 K (Hartree): -436.736847
Free energy at 298.15 K (Hartree): -436.778251
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1537.6737814691
Atomization energy at 298.15 K (kcal/mol): -1545.306800945
Atomization enthalpy at 298.15 K (kcal/mol): -1553.010728938
Atomization free energy at 298.15 K (kcal/mol): -1441.860687277