Molecule SMILES: CC1(C)CC2(OC12)C#C
Rotational constants A, B, C (GHz): 3.5798, 1.14294, 1.02604
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1232.2349
Zero-point vibrational energy (Hartree): 0.15606
Internal energy at 0 K (Hartree): -385.827371
Internal energy at 298.15 K (Hartree): -385.818291
Enthalpy at 298.15 K (Hartree): -385.817347
Free energy at 298.15 K (Hartree): -385.860521
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1873.6703379741
Atomization energy at 298.15 K (kcal/mol): -1884.8600784621
Atomization enthalpy at 298.15 K (kcal/mol): -1895.52898648
Atomization free energy at 298.15 K (kcal/mol): -1745.2173631471