Molecule SMILES: CC1(C)COC1CC#C
Rotational constants A, B, C (GHz): 3.12338, 0.97428, 0.90842
Dipole moment mu (Debye): 2.3163
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1403.4409
Zero-point vibrational energy (Hartree): 0.17949
Internal energy at 0 K (Hartree): -387.044662
Internal energy at 298.15 K (Hartree): -387.034559
Enthalpy at 298.15 K (Hartree): -387.033614
Free energy at 298.15 K (Hartree): -387.080017
Heat capacity at 298.15 K (cal/mol K): 37.346
Atomization energy at 0 K (kcal/mol): -2009.6797761791
Atomization energy at 298.15 K (kcal/mol): -2022.0046804481
Atomization enthalpy at 298.15 K (kcal/mol): -2033.858952967
Atomization free energy at 298.15 K (kcal/mol): -1869.239496925