Molecule SMILES: CC(CC1OC1C)C#C
Rotational constants A, B, C (GHz): 3.44813, 0.812, 0.72569
Dipole moment mu (Debye): 1.5977
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1618.0319
Zero-point vibrational energy (Hartree): 0.179269
Internal energy at 0 K (Hartree): -387.044907
Internal energy at 298.15 K (Hartree): -387.034489
Enthalpy at 298.15 K (Hartree): -387.033545
Free energy at 298.15 K (Hartree): -387.080867
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -2009.8335158841
Atomization energy at 298.15 K (kcal/mol): -2021.9607548181
Atomization enthalpy at 298.15 K (kcal/mol): -2033.815654846
Atomization free energy at 298.15 K (kcal/mol): -1869.7728795751