Molecule SMILES: CC1CC(CO)(C1)C#C
Rotational constants A, B, C (GHz): 2.51785, 1.14089, 0.93343
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1355.9254
Zero-point vibrational energy (Hartree): 0.18046
Internal energy at 0 K (Hartree): -387.048123
Internal energy at 298.15 K (Hartree): -387.038192
Enthalpy at 298.15 K (Hartree): -387.037248
Free energy at 298.15 K (Hartree): -387.082908
Heat capacity at 298.15 K (cal/mol K): 37.489
Atomization energy at 0 K (kcal/mol): -2011.851584828
Atomization energy at 298.15 K (kcal/mol): -2024.2844206451
Atomization enthalpy at 298.15 K (kcal/mol): -2036.139320673
Atomization free energy at 298.15 K (kcal/mol): -1871.053625444