Molecule SMILES: Cc1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.39804, 1.98664, 1.27067
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 918.4504
Zero-point vibrational energy (Hartree): 0.119276
Internal energy at 0 K (Hartree): -395.995501
Internal energy at 298.15 K (Hartree): -395.986981
Enthalpy at 298.15 K (Hartree): -395.986037
Free energy at 298.15 K (Hartree): -396.028366
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1437.20896306
Atomization energy at 298.15 K (kcal/mol): -1445.193387576
Atomization enthalpy at 298.15 K (kcal/mol): -1453.490939083
Atomization free energy at 298.15 K (kcal/mol): -1336.836388474