Molecule SMILES: OC1C2C3CN3C12C#C
Rotational constants A, B, C (GHz): 2.69388, 1.5572, 1.22124
Dipole moment mu (Debye): 1.531
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1037.5825
Zero-point vibrational energy (Hartree): 0.122695
Internal energy at 0 K (Hartree): -400.609932
Internal energy at 298.15 K (Hartree): -400.602
Enthalpy at 298.15 K (Hartree): -400.601056
Free energy at 298.15 K (Hartree): -400.64195
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1588.9638570931
Atomization energy at 298.15 K (kcal/mol): -1598.207692172
Atomization enthalpy at 298.15 K (kcal/mol): -1607.097612175
Atomization free energy at 298.15 K (kcal/mol): -1479.548877817