Molecule SMILES: C#CC12OC1CC21CC1
Rotational constants A, B, C (GHz): 2.35622, 1.72889, 1.20242
Dipole moment mu (Debye): 1.8895
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1058.9643
Zero-point vibrational energy (Hartree): 0.134042
Internal energy at 0 K (Hartree): -384.598884
Internal energy at 298.15 K (Hartree): -384.590845
Enthalpy at 298.15 K (Hartree): -384.589901
Free energy at 298.15 K (Hartree): -384.631248
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1730.635309005
Atomization energy at 298.15 K (kcal/mol): -1740.701180874
Atomization enthalpy at 298.15 K (kcal/mol): -1750.184096882
Atomization free energy at 298.15 K (kcal/mol): -1615.060073876