Molecule SMILES: C1C2C3C4CN2C13C=C4
Rotational constants A, B, C (GHz): 3.24242, 2.20742, 1.7891
Dipole moment mu (Debye): 1.4064
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 822.4141
Zero-point vibrational energy (Hartree): 0.151545
Internal energy at 0 K (Hartree): -364.736184
Internal energy at 298.15 K (Hartree): -364.730498
Enthalpy at 298.15 K (Hartree): -364.729554
Free energy at 298.15 K (Hartree): -364.765677
Heat capacity at 298.15 K (cal/mol K): 25.736
Atomization energy at 0 K (kcal/mol): -1804.52135621
Atomization energy at 298.15 K (kcal/mol): -1816.9523095001
Atomization enthalpy at 298.15 K (kcal/mol): -1827.028221513
Atomization free energy at 298.15 K (kcal/mol): -1680.406978609