Molecule SMILES: CC1(C)C(C#C)C1(C)O
Rotational constants A, B, C (GHz): 2.05391, 1.40489, 1.16452
Dipole moment mu (Debye): 0.8072
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1211.7189
Zero-point vibrational energy (Hartree): 0.177979
Internal energy at 0 K (Hartree): -387.05488
Internal energy at 298.15 K (Hartree): -387.04416
Enthalpy at 298.15 K (Hartree): -387.043216
Free energy at 298.15 K (Hartree): -387.089399
Heat capacity at 298.15 K (cal/mol K): 40.639
Atomization energy at 0 K (kcal/mol): -2016.0916631411
Atomization energy at 298.15 K (kcal/mol): -2028.0293943571
Atomization enthalpy at 298.15 K (kcal/mol): -2039.884294385
Atomization free energy at 298.15 K (kcal/mol): -1875.1267863631