Molecule SMILES: CC1(OC11CCC1)C#C
Rotational constants A, B, C (GHz): 2.65918, 1.34685, 1.09067
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1186.582
Zero-point vibrational energy (Hartree): 0.156332
Internal energy at 0 K (Hartree): -385.834198
Internal energy at 298.15 K (Hartree): -385.825013
Enthalpy at 298.15 K (Hartree): -385.824069
Free energy at 298.15 K (Hartree): -385.867909
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1877.9543419171
Atomization energy at 298.15 K (kcal/mol): -1889.07819396
Atomization enthalpy at 298.15 K (kcal/mol): -1899.747101978
Atomization free energy at 298.15 K (kcal/mol): -1749.853399639