Molecule SMILES: CC1CNC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.04286, 1.56178, 1.07989
Dipole moment mu (Debye): 3.1901
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1102.8283
Zero-point vibrational energy (Hartree): 0.151781
Internal energy at 0 K (Hartree): -398.142113
Internal energy at 298.15 K (Hartree): -398.134489
Enthalpy at 298.15 K (Hartree): -398.133545
Free energy at 298.15 K (Hartree): -398.174151
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1761.694494469
Atomization energy at 298.15 K (kcal/mol): -1772.908080299
Atomization enthalpy at 298.15 K (kcal/mol): -1782.983992312
Atomization free energy at 298.15 K (kcal/mol): -1638.560913435