Molecule SMILES: CC1(OC2CC1C2)C#C
Rotational constants A, B, C (GHz): 2.86294, 1.59767, 1.3355
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1028.3485
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -385.835161
Internal energy at 298.15 K (Hartree): -385.827149
Enthalpy at 298.15 K (Hartree): -385.826205
Free energy at 298.15 K (Hartree): -385.867123
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1878.5586330841
Atomization energy at 298.15 K (kcal/mol): -1890.418553184
Atomization enthalpy at 298.15 K (kcal/mol): -1901.087461202
Atomization free energy at 298.15 K (kcal/mol): -1749.360177565