Molecule SMILES: CC1CC11OCC1C#C
Rotational constants A, B, C (GHz): 2.37594, 1.35404, 1.10366
Dipole moment mu (Debye): 1.0808
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1196.8779
Zero-point vibrational energy (Hartree): 0.156987
Internal energy at 0 K (Hartree): -385.822614
Internal energy at 298.15 K (Hartree): -385.813436
Enthalpy at 298.15 K (Hartree): -385.812491
Free energy at 298.15 K (Hartree): -385.856655
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1870.685277661
Atomization energy at 298.15 K (kcal/mol): -1881.8135222671
Atomization enthalpy at 298.15 K (kcal/mol): -1892.481802776
Atomization free energy at 298.15 K (kcal/mol): -1742.791413353