Molecule SMILES: CC(CC1CCO1)C#C
Rotational constants A, B, C (GHz): 3.59416, 0.81439, 0.76262
Dipole moment mu (Debye): 1.8718
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1579.1664
Zero-point vibrational energy (Hartree): 0.180774
Internal energy at 0 K (Hartree): -387.041613
Internal energy at 298.15 K (Hartree): -387.031662
Enthalpy at 298.15 K (Hartree): -387.030718
Free energy at 298.15 K (Hartree): -387.077498
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -2007.766501238
Atomization energy at 298.15 K (kcal/mol): -2020.1867868751
Atomization enthalpy at 298.15 K (kcal/mol): -2032.041686903
Atomization free energy at 298.15 K (kcal/mol): -1867.6588017541