Molecule SMILES: CC1(O)CC(C)(C1)C#C
Rotational constants A, B, C (GHz): 2.85098, 1.17035, 0.97107
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1295.1041
Zero-point vibrational energy (Hartree): 0.178827
Internal energy at 0 K (Hartree): -387.054665
Internal energy at 298.15 K (Hartree): -387.044575
Enthalpy at 298.15 K (Hartree): -387.04363
Free energy at 298.15 K (Hartree): -387.088856
Heat capacity at 298.15 K (cal/mol K): 39.098
Atomization energy at 0 K (kcal/mol): -2015.9567487061
Atomization energy at 298.15 K (kcal/mol): -2028.289810592
Atomization enthalpy at 298.15 K (kcal/mol): -2040.144083111
Atomization free energy at 298.15 K (kcal/mol): -1874.786048976