Molecule SMILES: C#CC1OC=NC11CC1
Rotational constants A, B, C (GHz): 2.32478, 1.80826, 1.17512
Dipole moment mu (Debye): 1.3007
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1041.1529
Zero-point vibrational energy (Hartree): 0.123789
Internal energy at 0 K (Hartree): -400.708259
Internal energy at 298.15 K (Hartree): -400.700391
Enthalpy at 298.15 K (Hartree): -400.699446
Free energy at 298.15 K (Hartree): -400.741105
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1650.6649345361
Atomization energy at 298.15 K (kcal/mol): -1659.948930191
Atomization enthalpy at 298.15 K (kcal/mol): -1668.838222685
Atomization free energy at 298.15 K (kcal/mol): -1541.769532712