Molecule SMILES: Cc1c(cnc(n1)O)N
Rotational constants A, B, C (GHz): 3.12158, 1.41689, 0.98164
Dipole moment mu (Debye): 3.6105
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1150.2116
Zero-point vibrational energy (Hartree): 0.12598
Internal energy at 0 K (Hartree): -434.140242
Internal energy at 298.15 K (Hartree): -434.132139
Enthalpy at 298.15 K (Hartree): -434.131195
Free energy at 298.15 K (Hartree): -434.172611
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1624.187192281
Atomization energy at 298.15 K (kcal/mol): -1633.322468303
Atomization enthalpy at 298.15 K (kcal/mol): -1642.212388306
Atomization free energy at 298.15 K (kcal/mol): -1514.376254826