Molecule SMILES: CC1CC(C)C1(O)C#C
Rotational constants A, B, C (GHz): 1.79954, 1.6389, 1.13043
Dipole moment mu (Debye): 1.0726
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1218.2196
Zero-point vibrational energy (Hartree): 0.179425
Internal energy at 0 K (Hartree): -387.054239
Internal energy at 298.15 K (Hartree): -387.04404
Enthalpy at 298.15 K (Hartree): -387.043096
Free energy at 298.15 K (Hartree): -387.088651
Heat capacity at 298.15 K (cal/mol K): 38.7
Atomization energy at 0 K (kcal/mol): -2015.6894298721
Atomization energy at 298.15 K (kcal/mol): -2027.9540932771
Atomization enthalpy at 298.15 K (kcal/mol): -2039.808993305
Atomization free energy at 298.15 K (kcal/mol): -1874.6574096311