Molecule SMILES: Cc1c(n[nH]c1O)C
Rotational constants A, B, C (GHz): 3.26884, 1.98835, 1.25558
Dipole moment mu (Debye): 2.6205
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 943.2251
Zero-point vibrational energy (Hartree): 0.130016
Internal energy at 0 K (Hartree): -379.954138
Internal energy at 298.15 K (Hartree): -379.945446
Enthalpy at 298.15 K (Hartree): -379.944502
Free energy at 298.15 K (Hartree): -379.988206
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1559.857479637
Atomization energy at 298.15 K (kcal/mol): -1568.623152858
Atomization enthalpy at 298.15 K (kcal/mol): -1577.51370037
Atomization free energy at 298.15 K (kcal/mol): -1453.862424411