Molecule SMILES: CC#CC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.35921, 1.13518, 1.05316
Dipole moment mu (Debye): 1.2944
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1204.9269
Zero-point vibrational energy (Hartree): 0.124456
Internal energy at 0 K (Hartree): -400.716102
Internal energy at 298.15 K (Hartree): -400.707924
Enthalpy at 298.15 K (Hartree): -400.70698
Free energy at 298.15 K (Hartree): -400.75029
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1655.586487623
Atomization energy at 298.15 K (kcal/mol): -1664.6759554881
Atomization enthalpy at 298.15 K (kcal/mol): -1673.565875491
Atomization free energy at 298.15 K (kcal/mol): -1547.5332028771