Molecule SMILES: CC1C2C3N4C2C1C34C
Rotational constants A, B, C (GHz): 3.49951, 1.51451, 1.33129
Dipole moment mu (Debye): 1.9106
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1046.6719
Zero-point vibrational energy (Hartree): 0.171788
Internal energy at 0 K (Hartree): -365.939146
Internal energy at 298.15 K (Hartree): -365.931577
Enthalpy at 298.15 K (Hartree): -365.930633
Free energy at 298.15 K (Hartree): -365.970674
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1931.539217954
Atomization energy at 298.15 K (kcal/mol): -1944.5656772851
Atomization enthalpy at 298.15 K (kcal/mol): -1955.827581308
Atomization free energy at 298.15 K (kcal/mol): -1795.330859396