Molecule SMILES: CC1(C)CC(CO1)C#C
Rotational constants A, B, C (GHz): 3.45618, 0.99748, 0.96392
Dipole moment mu (Debye): 0.9859
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1344.3695
Zero-point vibrational energy (Hartree): 0.180764
Internal energy at 0 K (Hartree): -387.075623
Internal energy at 298.15 K (Hartree): -387.066044
Enthalpy at 298.15 K (Hartree): -387.0651
Free energy at 298.15 K (Hartree): -387.109988
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -2029.1080823281
Atomization energy at 298.15 K (kcal/mol): -2041.7618013131
Atomization enthalpy at 298.15 K (kcal/mol): -2053.616701341
Atomization free energy at 298.15 K (kcal/mol): -1888.0465691641