Molecule SMILES: CC1COC(C#C)C1C
Rotational constants A, B, C (GHz): 1.91157, 1.59046, 1.32779
Dipole moment mu (Debye): 1.5779
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1135.5114
Zero-point vibrational energy (Hartree): 0.181765
Internal energy at 0 K (Hartree): -387.06421
Internal energy at 298.15 K (Hartree): -387.054745
Enthalpy at 298.15 K (Hartree): -387.053801
Free energy at 298.15 K (Hartree): -387.098281
Heat capacity at 298.15 K (cal/mol K): 35.925
Atomization energy at 0 K (kcal/mol): -2021.9463221111
Atomization energy at 298.15 K (kcal/mol): -2034.6715771221
Atomization enthalpy at 298.15 K (kcal/mol): -2046.52647715
Atomization free energy at 298.15 K (kcal/mol): -1880.700321301