Molecule SMILES: CC(C)(C1(CC1)C#C)O
Rotational constants A, B, C (GHz): 2.09859, 1.55322, 1.19441
Dipole moment mu (Debye): 1.7198
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1164.7534
Zero-point vibrational energy (Hartree): 0.1784
Internal energy at 0 K (Hartree): -387.045498
Internal energy at 298.15 K (Hartree): -387.035119
Enthalpy at 298.15 K (Hartree): -387.034175
Free energy at 298.15 K (Hartree): -387.080484
Heat capacity at 298.15 K (cal/mol K): 39.942
Atomization energy at 0 K (kcal/mol): -2010.2043737031
Atomization energy at 298.15 K (kcal/mol): -2022.356085488
Atomization enthalpy at 298.15 K (kcal/mol): -2034.210985516
Atomization free energy at 298.15 K (kcal/mol): -1869.532543628