Molecule SMILES: Cc1cc(c(nc1)O)N
Rotational constants A, B, C (GHz): 3.1398, 1.35264, 0.95177
Dipole moment mu (Debye): 1.8725
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1203.8551
Zero-point vibrational energy (Hartree): 0.137636
Internal energy at 0 K (Hartree): -418.086905
Internal energy at 298.15 K (Hartree): -418.078535
Enthalpy at 298.15 K (Hartree): -418.077591
Free energy at 298.15 K (Hartree): -418.119662
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1739.321916092
Atomization energy at 298.15 K (kcal/mol): -1749.178827464
Atomization enthalpy at 298.15 K (kcal/mol): -1758.661743472
Atomization free energy at 298.15 K (kcal/mol): -1623.377078162