Molecule SMILES: Cn1c(c[nH]c1=O)O
Rotational constants A, B, C (GHz): 3.43507, 2.17467, 1.34292
Dipole moment mu (Debye): 4.4805
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.179
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 850.4343
Zero-point vibrational energy (Hartree): 0.107184
Internal energy at 0 K (Hartree): -415.910643
Internal energy at 298.15 K (Hartree): -415.90251
Enthalpy at 298.15 K (Hartree): -415.901566
Free energy at 298.15 K (Hartree): -415.943133
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1396.230742833
Atomization energy at 298.15 K (kcal/mol): -1403.569460588
Atomization enthalpy at 298.15 K (kcal/mol): -1411.27401609
Atomization free energy at 298.15 K (kcal/mol): -1302.360416505