Molecule SMILES: C1CNc2c1n[nH]n2
Rotational constants A, B, C (GHz): 4.8988, 2.13188, 1.52513
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 777.7902
Zero-point vibrational energy (Hartree): 0.111965
Internal energy at 0 K (Hartree): -374.897228
Internal energy at 298.15 K (Hartree): -374.891167
Enthalpy at 298.15 K (Hartree): -374.890223
Free energy at 298.15 K (Hartree): -374.927264
Heat capacity at 298.15 K (cal/mol K): 23.221
Atomization energy at 0 K (kcal/mol): -1363.613452522
Atomization energy at 298.15 K (kcal/mol): -1372.252368925
Atomization enthalpy at 298.15 K (kcal/mol): -1379.956924427
Atomization free energy at 298.15 K (kcal/mol): -1268.099052614