Molecule SMILES: c1c(c(=O)nc[nH]1)O
Rotational constants A, B, C (GHz): 3.61053, 2.37177, 1.43145
Dipole moment mu (Debye): 6.2335
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 779.5788
Zero-point vibrational energy (Hartree): 0.086906
Internal energy at 0 K (Hartree): -414.720941
Internal energy at 298.15 K (Hartree): -414.714911
Enthalpy at 298.15 K (Hartree): -414.713967
Free energy at 298.15 K (Hartree): -414.751027
Heat capacity at 298.15 K (cal/mol K): 23.164
Atomization energy at 0 K (kcal/mol): -1277.533650429
Atomization energy at 298.15 K (kcal/mol): -1284.414914123
Atomization enthalpy at 298.15 K (kcal/mol): -1290.933477615
Atomization free energy at 298.15 K (kcal/mol): -1195.5257542371