Molecule SMILES: CC1C2N=CN3C2C13C
Rotational constants A, B, C (GHz): 2.46847, 2.00008, 1.50215
Dipole moment mu (Debye): 2.1954
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 960.9781
Zero-point vibrational energy (Hartree): 0.160026
Internal energy at 0 K (Hartree): -382.039182
Internal energy at 298.15 K (Hartree): -382.031381
Enthalpy at 298.15 K (Hartree): -382.030437
Free energy at 298.15 K (Hartree): -382.070962
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1845.708536934
Atomization energy at 298.15 K (kcal/mol): -1857.7002339241
Atomization enthalpy at 298.15 K (kcal/mol): -1868.369141942
Atomization free energy at 298.15 K (kcal/mol): -1716.035684611