Molecule SMILES: CC1(C)CC2OC12C#C
Rotational constants A, B, C (GHz): 2.28335, 1.58393, 1.2719
Dipole moment mu (Debye): 1.864
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1094.1301
Zero-point vibrational energy (Hartree): 0.156162
Internal energy at 0 K (Hartree): -385.827799
Internal energy at 298.15 K (Hartree): -385.818728
Enthalpy at 298.15 K (Hartree): -385.817784
Free energy at 298.15 K (Hartree): -385.860853
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1873.9389118261
Atomization energy at 298.15 K (kcal/mol): -1885.1342998951
Atomization enthalpy at 298.15 K (kcal/mol): -1895.803207913
Atomization free energy at 298.15 K (kcal/mol): -1745.4256961351