Molecule SMILES: Cc1c(c(ccn1)O)N
Rotational constants A, B, C (GHz): 2.37169, 1.80862, 1.0338
Dipole moment mu (Debye): 2.9187
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1114.4141
Zero-point vibrational energy (Hartree): 0.137413
Internal energy at 0 K (Hartree): -418.077467
Internal energy at 298.15 K (Hartree): -418.069164
Enthalpy at 298.15 K (Hartree): -418.06822
Free energy at 298.15 K (Hartree): -418.109758
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1733.3994861501
Atomization energy at 298.15 K (kcal/mol): -1743.298440625
Atomization enthalpy at 298.15 K (kcal/mol): -1752.781356633
Atomization free energy at 298.15 K (kcal/mol): -1617.162229026