Molecule SMILES: CC1(C)C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.03606, 1.02592, 0.97132
Dipole moment mu (Debye): 1.1806
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1346.2092
Zero-point vibrational energy (Hartree): 0.179354
Internal energy at 0 K (Hartree): -387.045542
Internal energy at 298.15 K (Hartree): -387.035188
Enthalpy at 298.15 K (Hartree): -387.034244
Free energy at 298.15 K (Hartree): -387.080411
Heat capacity at 298.15 K (cal/mol K): 38.95
Atomization energy at 0 K (kcal/mol): -2010.2319840991
Atomization energy at 298.15 K (kcal/mol): -2022.3993836091
Atomization enthalpy at 298.15 K (kcal/mol): -2034.254283637
Atomization free energy at 298.15 K (kcal/mol): -1869.4867354711