Molecule SMILES: CC#CC1COC(C)C1
Rotational constants A, B, C (GHz): 4.49204, 0.72094, 0.66741
Dipole moment mu (Debye): 1.6045
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1763.0786
Zero-point vibrational energy (Hartree): 0.181545
Internal energy at 0 K (Hartree): -387.082329
Internal energy at 298.15 K (Hartree): -387.07214
Enthalpy at 298.15 K (Hartree): -387.071196
Free energy at 298.15 K (Hartree): -387.120195
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -2033.3161576821
Atomization energy at 298.15 K (kcal/mol): -2045.5870961771
Atomization enthalpy at 298.15 K (kcal/mol): -2057.441996205
Atomization free energy at 298.15 K (kcal/mol): -1894.4515535271