Molecule SMILES: CC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 3.20074, 1.86887, 1.51738
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 891.5183
Zero-point vibrational energy (Hartree): 0.1284
Internal energy at 0 K (Hartree): -346.530302
Internal energy at 298.15 K (Hartree): -346.522495
Enthalpy at 298.15 K (Hartree): -346.521551
Free energy at 298.15 K (Hartree): -346.562079
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1591.447537715
Atomization energy at 298.15 K (kcal/mol): -1600.769811419
Atomization enthalpy at 298.15 K (kcal/mol): -1609.660358931
Atomization free energy at 298.15 K (kcal/mol): -1484.631073208