Molecule SMILES: CC1COC1(C)CC#C
Rotational constants A, B, C (GHz): 3.23153, 1.0429, 0.97007
Dipole moment mu (Debye): 2.1552
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1331.743
Zero-point vibrational energy (Hartree): 0.179424
Internal energy at 0 K (Hartree): -387.048385
Internal energy at 298.15 K (Hartree): -387.038294
Enthalpy at 298.15 K (Hartree): -387.03735
Free energy at 298.15 K (Hartree): -387.083455
Heat capacity at 298.15 K (cal/mol K): 37.499
Atomization energy at 0 K (kcal/mol): -2012.015992186
Atomization energy at 298.15 K (kcal/mol): -2024.348426563
Atomization enthalpy at 298.15 K (kcal/mol): -2036.203326591
Atomization free energy at 298.15 K (kcal/mol): -1871.396872867