Molecule SMILES: CC1=CCn2c1ncn2
Rotational constants A, B, C (GHz): 3.2364, 1.71537, 1.13698
Dipole moment mu (Debye): 3.5606
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1029.9114
Zero-point vibrational energy (Hartree): 0.127597
Internal energy at 0 K (Hartree): -396.972116
Internal energy at 298.15 K (Hartree): -396.96502
Enthalpy at 298.15 K (Hartree): -396.964076
Free energy at 298.15 K (Hartree): -397.003679
Heat capacity at 298.15 K (cal/mol K): 26.871
Atomization energy at 0 K (kcal/mol): -1655.36246691
Atomization energy at 298.15 K (kcal/mol): -1665.130272004
Atomization enthalpy at 298.15 K (kcal/mol): -1674.020192007
Atomization free energy at 298.15 K (kcal/mol): -1545.301780873