Molecule SMILES: CC1CCC2(OC12)C#C
Rotational constants A, B, C (GHz): 3.90455, 1.14374, 1.00284
Dipole moment mu (Debye): 1.8736
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1232.2752
Zero-point vibrational energy (Hartree): 0.158482
Internal energy at 0 K (Hartree): -385.860367
Internal energy at 298.15 K (Hartree): -385.851814
Enthalpy at 298.15 K (Hartree): -385.85087
Free energy at 298.15 K (Hartree): -385.893194
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1894.375624938
Atomization energy at 298.15 K (kcal/mol): -1905.8960626691
Atomization enthalpy at 298.15 K (kcal/mol): -1916.564970687
Atomization free energy at 298.15 K (kcal/mol): -1765.7199647041