Molecule SMILES: C#CC1C2OC2C2CN12
Rotational constants A, B, C (GHz): 2.9932, 1.68388, 1.35714
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 955.4904
Zero-point vibrational energy (Hartree): 0.124452
Internal energy at 0 K (Hartree): -400.660248
Internal energy at 298.15 K (Hartree): -400.653079
Enthalpy at 298.15 K (Hartree): -400.652135
Free energy at 298.15 K (Hartree): -400.691748
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1620.5375999371
Atomization energy at 298.15 K (kcal/mol): -1630.260224383
Atomization enthalpy at 298.15 K (kcal/mol): -1639.150144386
Atomization free energy at 298.15 K (kcal/mol): -1510.797570999