Molecule SMILES: CCc1ccn(c1N)C
Rotational constants A, B, C (GHz): 2.95829, 1.1977, 0.92087
Dipole moment mu (Debye): 1.4616
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1343.7981
Zero-point vibrational energy (Hartree): 0.18291
Internal energy at 0 K (Hartree): -383.308845
Internal energy at 298.15 K (Hartree): -383.298727
Enthalpy at 298.15 K (Hartree): -383.297783
Free energy at 298.15 K (Hartree): -383.344433
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2014.581876487
Atomization energy at 298.15 K (kcal/mol): -2026.896740612
Atomization enthalpy at 298.15 K (kcal/mol): -2038.75164064
Atomization free energy at 298.15 K (kcal/mol): -1873.927616664