Molecule SMILES: Cc1cnc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.16312, 1.42011, 0.98675
Dipole moment mu (Debye): 1.3148
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1156.2773
Zero-point vibrational energy (Hartree): 0.12575
Internal energy at 0 K (Hartree): -434.143285
Internal energy at 298.15 K (Hartree): -434.135114
Enthalpy at 298.15 K (Hartree): -434.134169
Free energy at 298.15 K (Hartree): -434.175788
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1626.096702168
Atomization energy at 298.15 K (kcal/mol): -1635.189307578
Atomization enthalpy at 298.15 K (kcal/mol): -1644.078600072
Atomization free energy at 298.15 K (kcal/mol): -1516.369850919