Molecule SMILES: c1c[nH]c(=O)nc1O
Rotational constants A, B, C (GHz): 3.8973, 2.03476, 1.33682
Dipole moment mu (Debye): 4.5127
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 825.1048
Zero-point vibrational energy (Hartree): 0.086901
Internal energy at 0 K (Hartree): -414.743421
Internal energy at 298.15 K (Hartree): -414.737356
Enthalpy at 298.15 K (Hartree): -414.736412
Free energy at 298.15 K (Hartree): -414.773689
Heat capacity at 298.15 K (cal/mol K): 23.199
Atomization energy at 0 K (kcal/mol): -1291.640052749
Atomization energy at 298.15 K (kcal/mol): -1298.499353628
Atomization enthalpy at 298.15 K (kcal/mol): -1305.01791712
Atomization free energy at 298.15 K (kcal/mol): -1209.746363195