Molecule SMILES: CC(OC1CCC1)C#C
Rotational constants A, B, C (GHz): 3.97355, 0.84559, 0.72985
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1583.1273
Zero-point vibrational energy (Hartree): 0.180082
Internal energy at 0 K (Hartree): -387.036813
Internal energy at 298.15 K (Hartree): -387.026979
Enthalpy at 298.15 K (Hartree): -387.026034
Free energy at 298.15 K (Hartree): -387.072439
Heat capacity at 298.15 K (cal/mol K): 36.398
Atomization energy at 0 K (kcal/mol): -2004.754458038
Atomization energy at 298.15 K (kcal/mol): -2017.248162228
Atomization enthalpy at 298.15 K (kcal/mol): -2029.102434747
Atomization free energy at 298.15 K (kcal/mol): -1864.484233723