Molecule SMILES: CCc1nc(co1)N
Rotational constants A, B, C (GHz): 5.7133, 1.29009, 1.13237
Dipole moment mu (Debye): 1.3704
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1067.6646
Zero-point vibrational energy (Hartree): 0.131551
Internal energy at 0 K (Hartree): -379.962675
Internal energy at 298.15 K (Hartree): -379.954743
Enthalpy at 298.15 K (Hartree): -379.953799
Free energy at 298.15 K (Hartree): -379.995527
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1565.21452397
Atomization energy at 298.15 K (kcal/mol): -1574.457104031
Atomization enthalpy at 298.15 K (kcal/mol): -1583.347651543
Atomization free energy at 298.15 K (kcal/mol): -1458.4564178