Molecule SMILES: C#CCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.64851, 1.21905, 1.10834
Dipole moment mu (Debye): 1.6457
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1123.6504
Zero-point vibrational energy (Hartree): 0.134479
Internal energy at 0 K (Hartree): -384.559556
Internal energy at 298.15 K (Hartree): -384.551859
Enthalpy at 298.15 K (Hartree): -384.550915
Free energy at 298.15 K (Hartree): -384.592075
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1705.9566350531
Atomization energy at 298.15 K (kcal/mol): -1716.2371150001
Atomization enthalpy at 298.15 K (kcal/mol): -1725.720031008
Atomization free energy at 298.15 K (kcal/mol): -1590.4786638191