Molecule SMILES: CC1CC(C)(C#C)C1O
Rotational constants A, B, C (GHz): 1.98765, 1.47812, 1.33012
Dipole moment mu (Debye): 1.3738
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1153.4108
Zero-point vibrational energy (Hartree): 0.179894
Internal energy at 0 K (Hartree): -387.054751
Internal energy at 298.15 K (Hartree): -387.044731
Enthalpy at 298.15 K (Hartree): -387.043787
Free energy at 298.15 K (Hartree): -387.088854
Heat capacity at 298.15 K (cal/mol K): 38.324
Atomization energy at 0 K (kcal/mol): -2016.0107144801
Atomization energy at 298.15 K (kcal/mol): -2028.3877019961
Atomization enthalpy at 298.15 K (kcal/mol): -2040.242602024
Atomization free energy at 298.15 K (kcal/mol): -1874.7847939581