Molecule SMILES: Cn1c(cc(c1O)N)O
Rotational constants A, B, C (GHz): 2.48467, 1.55021, 0.96469
Dipole moment mu (Debye): 0.5961
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.1557
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1173.589
Zero-point vibrational energy (Hartree): 0.135037
Internal energy at 0 K (Hartree): -455.1587
Internal energy at 298.15 K (Hartree): -455.148806
Enthalpy at 298.15 K (Hartree): -455.147861
Free energy at 298.15 K (Hartree): -455.193365
Heat capacity at 298.15 K (cal/mol K): 35.54
Atomization energy at 0 K (kcal/mol): -1647.6980719841
Atomization energy at 298.15 K (kcal/mol): -1656.598032131
Atomization enthalpy at 298.15 K (kcal/mol): -1666.08032063
Atomization free energy at 298.15 K (kcal/mol): -1532.694497554