Molecule SMILES: CC1CC(C)(CO1)C#C
Rotational constants A, B, C (GHz): 2.57784, 1.22399, 1.11099
Dipole moment mu (Debye): 1.4588
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1246.1625
Zero-point vibrational energy (Hartree): 0.18074
Internal energy at 0 K (Hartree): -387.0721
Internal energy at 298.15 K (Hartree): -387.062372
Enthalpy at 298.15 K (Hartree): -387.061428
Free energy at 298.15 K (Hartree): -387.106642
Heat capacity at 298.15 K (cal/mol K): 36.669
Atomization energy at 0 K (kcal/mol): -2026.897368121
Atomization energy at 298.15 K (kcal/mol): -2039.4575882651
Atomization enthalpy at 298.15 K (kcal/mol): -2051.312488293
Atomization free energy at 298.15 K (kcal/mol): -1885.9469240501