Molecule SMILES: C1CN1C1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.6702, 1.18866, 1.0971
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1145.5782
Zero-point vibrational energy (Hartree): 0.160809
Internal energy at 0 K (Hartree): -381.958858
Internal energy at 298.15 K (Hartree): -381.951702
Enthalpy at 298.15 K (Hartree): -381.950757
Free energy at 298.15 K (Hartree): -381.990661
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1795.3045040181
Atomization energy at 298.15 K (kcal/mol): -1807.7009443131
Atomization enthalpy at 298.15 K (kcal/mol): -1818.369224822
Atomization free energy at 298.15 K (kcal/mol): -1665.646084402