Molecule SMILES: CC1CC(CC#C)O1
Rotational constants A, B, C (GHz): 5.09349, 1.09672, 1.01399
Dipole moment mu (Debye): 2.093
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1199.8338
Zero-point vibrational energy (Hartree): 0.151814
Internal energy at 0 K (Hartree): -347.760197
Internal energy at 298.15 K (Hartree): -347.751596
Enthalpy at 298.15 K (Hartree): -347.750652
Free energy at 298.15 K (Hartree): -347.793799
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1735.3660993561
Atomization energy at 298.15 K (kcal/mol): -1745.9672364021
Atomization enthalpy at 298.15 K (kcal/mol): -1756.043775924
Atomization free energy at 298.15 K (kcal/mol): -1616.323877002