Molecule SMILES: CC1=CCc2n1ncn2
Rotational constants A, B, C (GHz): 3.11408, 1.8097, 1.16096
Dipole moment mu (Debye): 3.3767
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1011.2739
Zero-point vibrational energy (Hartree): 0.127164
Internal energy at 0 K (Hartree): -396.972267
Internal energy at 298.15 K (Hartree): -396.965181
Enthalpy at 298.15 K (Hartree): -396.964237
Free energy at 298.15 K (Hartree): -397.003734
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1655.457220769
Atomization energy at 298.15 K (kcal/mol): -1665.231300953
Atomization enthalpy at 298.15 K (kcal/mol): -1674.121220956
Atomization free energy at 298.15 K (kcal/mol): -1545.3362938681