Molecule SMILES: C#CC12OC1C1CCC21
Rotational constants A, B, C (GHz): 4.03439, 1.29157, 1.17448
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1078.3275
Zero-point vibrational energy (Hartree): 0.135204
Internal energy at 0 K (Hartree): -384.593704
Internal energy at 298.15 K (Hartree): -384.586217
Enthalpy at 298.15 K (Hartree): -384.585273
Free energy at 298.15 K (Hartree): -384.625446
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1727.3848123851
Atomization energy at 298.15 K (kcal/mol): -1737.797069222
Atomization enthalpy at 298.15 K (kcal/mol): -1747.27998523
Atomization free energy at 298.15 K (kcal/mol): -1611.419266658