Molecule SMILES: CC#CC1=COC(=N)N1
Rotational constants A, B, C (GHz): 6.31441, 0.75588, 0.67793
Dipole moment mu (Debye): 4.0173
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1605.8328
Zero-point vibrational energy (Hartree): 0.111906
Internal energy at 0 K (Hartree): -416.81275
Internal energy at 298.15 K (Hartree): -416.803723
Enthalpy at 298.15 K (Hartree): -416.802779
Free energy at 298.15 K (Hartree): -416.849189
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1567.6298061111
Atomization energy at 298.15 K (kcal/mol): -1575.2973385821
Atomization enthalpy at 298.15 K (kcal/mol): -1583.59426258
Atomization free energy at 298.15 K (kcal/mol): -1467.3664180911