Molecule SMILES: C#CC12OC1C1CC21
Rotational constants A, B, C (GHz): 5.21585, 1.67986, 1.51212
Dipole moment mu (Debye): 1.9033
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 838.213
Zero-point vibrational energy (Hartree): 0.105664
Internal energy at 0 K (Hartree): -345.286036
Internal energy at 298.15 K (Hartree): -345.279471
Enthalpy at 298.15 K (Hartree): -345.278527
Free energy at 298.15 K (Hartree): -345.316429
Heat capacity at 298.15 K (cal/mol K): 26.266
Atomization energy at 0 K (kcal/mol): -1438.5110442351
Atomization energy at 298.15 K (kcal/mol): -1446.835578629
Atomization enthalpy at 298.15 K (kcal/mol): -1454.540134131
Atomization free energy at 298.15 K (kcal/mol): -1344.1970690441