Molecule SMILES: CC1C2N3C=NC1C23C
Rotational constants A, B, C (GHz): 2.91986, 1.69198, 1.46851
Dipole moment mu (Debye): 2.0635
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 990.47
Zero-point vibrational energy (Hartree): 0.16007
Internal energy at 0 K (Hartree): -382.040104
Internal energy at 298.15 K (Hartree): -382.032288
Enthalpy at 298.15 K (Hartree): -382.031344
Free energy at 298.15 K (Hartree): -382.071924
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1846.287100232
Atomization energy at 298.15 K (kcal/mol): -1858.269384587
Atomization enthalpy at 298.15 K (kcal/mol): -1868.938292605
Atomization free energy at 298.15 K (kcal/mol): -1716.6393482691