Molecule SMILES: C#CC12CC1COC=N2
Rotational constants A, B, C (GHz): 3.56415, 1.36223, 1.16979
Dipole moment mu (Debye): 2.398
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1055.4385
Zero-point vibrational energy (Hartree): 0.124647
Internal energy at 0 K (Hartree): -400.707562
Internal energy at 298.15 K (Hartree): -400.699906
Enthalpy at 298.15 K (Hartree): -400.698962
Free energy at 298.15 K (Hartree): -400.739603
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1650.2275607631
Atomization energy at 298.15 K (kcal/mol): -1659.6445883261
Atomization enthalpy at 298.15 K (kcal/mol): -1668.534508329
Atomization free energy at 298.15 K (kcal/mol): -1540.8270141941