Molecule SMILES: CC1CC1C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.05222, 1.36737, 1.20533
Dipole moment mu (Debye): 1.2667
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1206.1181
Zero-point vibrational energy (Hartree): 0.178999
Internal energy at 0 K (Hartree): -387.042466
Internal energy at 298.15 K (Hartree): -387.032096
Enthalpy at 298.15 K (Hartree): -387.031152
Free energy at 298.15 K (Hartree): -387.077072
Heat capacity at 298.15 K (cal/mol K): 39.4
Atomization energy at 0 K (kcal/mol): -2008.3017664151
Atomization energy at 298.15 K (kcal/mol): -2020.4591257811
Atomization enthalpy at 298.15 K (kcal/mol): -2032.314025809
Atomization free energy at 298.15 K (kcal/mol): -1867.3914829201