Molecule SMILES: CC1OC(C)C1CC#C
Rotational constants A, B, C (GHz): 2.54513, 1.17935, 0.90544
Dipole moment mu (Debye): 1.1736
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1346.3293
Zero-point vibrational energy (Hartree): 0.179974
Internal energy at 0 K (Hartree): -387.048777
Internal energy at 298.15 K (Hartree): -387.03875
Enthalpy at 298.15 K (Hartree): -387.037805
Free energy at 298.15 K (Hartree): -387.084115
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -2012.261975714
Atomization energy at 298.15 K (kcal/mol): -2024.634570667
Atomization enthalpy at 298.15 K (kcal/mol): -2036.488843186
Atomization free energy at 298.15 K (kcal/mol): -1871.811028807