Molecule SMILES: N#CC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.58824, 1.56653, 1.33993
Dipole moment mu (Debye): 3.4099
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 938.6694
Zero-point vibrational energy (Hartree): 0.114605
Internal energy at 0 K (Hartree): -379.633051
Internal energy at 298.15 K (Hartree): -379.626515
Enthalpy at 298.15 K (Hartree): -379.625571
Free energy at 298.15 K (Hartree): -379.663812
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1591.542919083
Atomization energy at 298.15 K (kcal/mol): -1600.774203982
Atomization enthalpy at 298.15 K (kcal/mol): -1609.07112798
Atomization free energy at 298.15 K (kcal/mol): -1487.972558633