Molecule SMILES: CCc1cnc(o1)N
Rotational constants A, B, C (GHz): 4.73063, 1.40483, 1.15552
Dipole moment mu (Debye): 1.97
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1042.3758
Zero-point vibrational energy (Hartree): 0.131796
Internal energy at 0 K (Hartree): -379.967938
Internal energy at 298.15 K (Hartree): -379.960138
Enthalpy at 298.15 K (Hartree): -379.959194
Free energy at 298.15 K (Hartree): -380.000257
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1568.517103837
Atomization energy at 298.15 K (kcal/mol): -1577.842515086
Atomization enthalpy at 298.15 K (kcal/mol): -1586.733062598
Atomization free energy at 298.15 K (kcal/mol): -1461.42453537