Molecule SMILES: CN1Cc2cn[nH]c2C1
Rotational constants A, B, C (GHz): 4.75435, 1.21434, 0.99223
Dipole moment mu (Debye): 2.4055
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1176.9943
Zero-point vibrational energy (Hartree): 0.151212
Internal energy at 0 K (Hartree): -398.132929
Internal energy at 298.15 K (Hartree): -398.125377
Enthalpy at 298.15 K (Hartree): -398.124433
Free energy at 298.15 K (Hartree): -398.164865
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1755.931451813
Atomization energy at 298.15 K (kcal/mol): -1767.1902182911
Atomization enthalpy at 298.15 K (kcal/mol): -1777.266130304
Atomization free energy at 298.15 K (kcal/mol): -1632.7338648611