Molecule SMILES: C1CNc2c1[nH]nn2
Rotational constants A, B, C (GHz): 4.93597, 2.09412, 1.50904
Dipole moment mu (Debye): 4.9354
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 783.5134
Zero-point vibrational energy (Hartree): 0.111865
Internal energy at 0 K (Hartree): -374.885544
Internal energy at 298.15 K (Hartree): -374.879624
Enthalpy at 298.15 K (Hartree): -374.878679
Free energy at 298.15 K (Hartree): -374.915515
Heat capacity at 298.15 K (cal/mol K): 22.848
Atomization energy at 0 K (kcal/mol): -1356.281637366
Atomization energy at 298.15 K (kcal/mol): -1365.009032538
Atomization enthalpy at 298.15 K (kcal/mol): -1372.712960531
Atomization free energy at 298.15 K (kcal/mol): -1260.7264493731