Molecule SMILES: Cc1c(n(c(n1)O)C)N
Rotational constants A, B, C (GHz): 2.38822, 1.61476, 0.98024
Dipole moment mu (Debye): 1.829
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1191.4757
Zero-point vibrational energy (Hartree): 0.147707
Internal energy at 0 K (Hartree): -435.312847
Internal energy at 298.15 K (Hartree): -435.303043
Enthalpy at 298.15 K (Hartree): -435.302099
Free energy at 298.15 K (Hartree): -435.347635
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1732.155763312
Atomization energy at 298.15 K (kcal/mol): -1742.000752013
Atomization enthalpy at 298.15 K (kcal/mol): -1752.076664026
Atomization free energy at 298.15 K (kcal/mol): -1610.491808356