Molecule SMILES: CC1OC1C#CCCO
Rotational constants A, B, C (GHz): 4.81957, 0.54186, 0.51762
Dipole moment mu (Debye): 0.8421
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2126.8067
Zero-point vibrational energy (Hartree): 0.156365
Internal energy at 0 K (Hartree): -422.974931
Internal energy at 298.15 K (Hartree): -422.96445
Enthalpy at 298.15 K (Hartree): -422.963506
Free energy at 298.15 K (Hartree): -423.013407
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -1829.5897132511
Atomization energy at 298.15 K (kcal/mol): -1839.8996861211
Atomization enthalpy at 298.15 K (kcal/mol): -1850.568594139
Atomization free energy at 298.15 K (kcal/mol): -1704.222827686