Molecule SMILES: CC1OC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.5728, 1.63809, 1.22549
Dipole moment mu (Debye): 1.0584
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1066.8005
Zero-point vibrational energy (Hartree): 0.159112
Internal energy at 0 K (Hartree): -385.842041
Internal energy at 298.15 K (Hartree): -385.833954
Enthalpy at 298.15 K (Hartree): -385.833009
Free energy at 298.15 K (Hartree): -385.874199
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1882.875895004
Atomization energy at 298.15 K (kcal/mol): -1894.688751929
Atomization enthalpy at 298.15 K (kcal/mol): -1905.357032438
Atomization free energy at 298.15 K (kcal/mol): -1753.800431249