Molecule SMILES: CC#CC12CC1NC=N2
Rotational constants A, B, C (GHz): 4.40393, 0.93859, 0.86746
Dipole moment mu (Debye): 2.849
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1381.0996
Zero-point vibrational energy (Hartree): 0.13601
Internal energy at 0 K (Hartree): -380.840144
Internal energy at 298.15 K (Hartree): -380.831506
Enthalpy at 298.15 K (Hartree): -380.830562
Free energy at 298.15 K (Hartree): -380.875294
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1721.1530205061
Atomization energy at 298.15 K (kcal/mol): -1730.8423869751
Atomization enthalpy at 298.15 K (kcal/mol): -1740.325302983
Atomization free energy at 298.15 K (kcal/mol): -1606.9658352851