Molecule SMILES: C#CC1C2COC=NC12
Rotational constants A, B, C (GHz): 2.41528, 1.7159, 1.59525
Dipole moment mu (Debye): 2.2444
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 935.9896
Zero-point vibrational energy (Hartree): 0.12525
Internal energy at 0 K (Hartree): -400.707687
Internal energy at 298.15 K (Hartree): -400.700016
Enthalpy at 298.15 K (Hartree): -400.699072
Free energy at 298.15 K (Hartree): -400.740138
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1650.3059993881
Atomization energy at 298.15 K (kcal/mol): -1659.7136143161
Atomization enthalpy at 298.15 K (kcal/mol): -1668.603534319
Atomization free energy at 298.15 K (kcal/mol): -1541.1627315091