Molecule SMILES: CC1(CC1CO)C#C
Rotational constants A, B, C (GHz): 3.96961, 1.18075, 1.07203
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1152.162
Zero-point vibrational energy (Hartree): 0.15107
Internal energy at 0 K (Hartree): -347.752343
Internal energy at 298.15 K (Hartree): -347.743084
Enthalpy at 298.15 K (Hartree): -347.74214
Free energy at 298.15 K (Hartree): -347.786046
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1730.43764367
Atomization energy at 298.15 K (kcal/mol): -1740.6258797941
Atomization enthalpy at 298.15 K (kcal/mol): -1750.702419316
Atomization free energy at 298.15 K (kcal/mol): -1611.4587997251