Molecule SMILES: Cn1cc(c(c1N)O)O
Rotational constants A, B, C (GHz): 2.47834, 1.53043, 0.95772
Dipole moment mu (Debye): 2.0519
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1183.9083
Zero-point vibrational energy (Hartree): 0.135479
Internal energy at 0 K (Hartree): -455.155935
Internal energy at 298.15 K (Hartree): -455.146294
Enthalpy at 298.15 K (Hartree): -455.14535
Free energy at 298.15 K (Hartree): -455.189882
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1645.963009599
Atomization energy at 298.15 K (kcal/mol): -1655.021729523
Atomization enthalpy at 298.15 K (kcal/mol): -1664.504645531
Atomization free energy at 298.15 K (kcal/mol): -1530.508883707