Molecule SMILES: Cn1cc(c(c1O)O)N
Rotational constants A, B, C (GHz): 2.47556, 1.54062, 0.95934
Dipole moment mu (Debye): 0.4154
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.1627
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1185.2543
Zero-point vibrational energy (Hartree): 0.13513
Internal energy at 0 K (Hartree): -455.157047
Internal energy at 298.15 K (Hartree): -455.147142
Enthalpy at 298.15 K (Hartree): -455.146198
Free energy at 298.15 K (Hartree): -455.191656
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1646.660799607
Atomization energy at 298.15 K (kcal/mol): -1655.553857155
Atomization enthalpy at 298.15 K (kcal/mol): -1665.0367731631
Atomization free energy at 298.15 K (kcal/mol): -1531.622084673