Molecule SMILES: C#CC1COC2CC12
Rotational constants A, B, C (GHz): 4.28899, 1.68612, 1.40119
Dipole moment mu (Debye): 0.9542
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 891.729
Zero-point vibrational energy (Hartree): 0.130966
Internal energy at 0 K (Hartree): -346.55235
Internal energy at 298.15 K (Hartree): -346.545353
Enthalpy at 298.15 K (Hartree): -346.544409
Free energy at 298.15 K (Hartree): -346.58344
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1605.282856147
Atomization energy at 298.15 K (kcal/mol): -1615.113412141
Atomization enthalpy at 298.15 K (kcal/mol): -1624.003959653
Atomization free energy at 298.15 K (kcal/mol): -1498.035292957