Molecule SMILES: CC1C(CCO)C1C#C
Rotational constants A, B, C (GHz): 2.14022, 1.06186, 0.86607
Dipole moment mu (Debye): 1.2706
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1446.11
Zero-point vibrational energy (Hartree): 0.180003
Internal energy at 0 K (Hartree): -387.042523
Internal energy at 298.15 K (Hartree): -387.031979
Enthalpy at 298.15 K (Hartree): -387.031035
Free energy at 298.15 K (Hartree): -387.07839
Heat capacity at 298.15 K (cal/mol K): 38.272
Atomization energy at 0 K (kcal/mol): -2008.3375344281
Atomization energy at 298.15 K (kcal/mol): -2020.385707228
Atomization enthalpy at 298.15 K (kcal/mol): -2032.240607256
Atomization free energy at 298.15 K (kcal/mol): -1868.2185397821