Molecule SMILES: Cc1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.65505, 1.78971, 1.2105
Dipole moment mu (Debye): 1.6334
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.1727
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 941.1075
Zero-point vibrational energy (Hartree): 0.10665
Internal energy at 0 K (Hartree): -415.897901
Internal energy at 298.15 K (Hartree): -415.889571
Enthalpy at 298.15 K (Hartree): -415.888627
Free energy at 298.15 K (Hartree): -415.930576
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1388.235023155
Atomization energy at 298.15 K (kcal/mol): -1395.450121637
Atomization enthalpy at 298.15 K (kcal/mol): -1403.154677139
Atomization free energy at 298.15 K (kcal/mol): -1294.480785992