Molecule SMILES: c1c(c(cnc1O)O)O
Rotational constants A, B, C (GHz): 3.27152, 1.36268, 0.96199
Dipole moment mu (Debye): 2.7337
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1117.9993
Zero-point vibrational energy (Hartree): 0.102107
Internal energy at 0 K (Hartree): -473.893345
Internal energy at 298.15 K (Hartree): -473.885795
Enthalpy at 298.15 K (Hartree): -473.884851
Free energy at 298.15 K (Hartree): -473.925008
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1493.7989796981
Atomization energy at 298.15 K (kcal/mol): -1501.504162709
Atomization enthalpy at 298.15 K (kcal/mol): -1509.208090702
Atomization free energy at 298.15 K (kcal/mol): -1397.020149155