Molecule SMILES: CC1CCCOC1C#C
Rotational constants A, B, C (GHz): 1.97655, 1.67654, 1.19233
Dipole moment mu (Debye): 1.3382
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1155.6247
Zero-point vibrational energy (Hartree): 0.182859
Internal energy at 0 K (Hartree): -387.070556
Internal energy at 298.15 K (Hartree): -387.061635
Enthalpy at 298.15 K (Hartree): -387.060691
Free energy at 298.15 K (Hartree): -387.103638
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -2025.9284942251
Atomization energy at 298.15 K (kcal/mol): -2038.9951141321
Atomization enthalpy at 298.15 K (kcal/mol): -2050.85001416
Atomization free energy at 298.15 K (kcal/mol): -1884.061887014