Molecule SMILES: C#CCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.58702, 1.19597, 1.10155
Dipole moment mu (Debye): 1.8963
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1166.0799
Zero-point vibrational energy (Hartree): 0.159333
Internal energy at 0 K (Hartree): -385.841231
Internal energy at 298.15 K (Hartree): -385.833192
Enthalpy at 298.15 K (Hartree): -385.832248
Free energy at 298.15 K (Hartree): -385.873886
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1882.3676127141
Atomization energy at 298.15 K (kcal/mol): -1894.2105900711
Atomization enthalpy at 298.15 K (kcal/mol): -1904.879498089
Atomization free energy at 298.15 K (kcal/mol): -1753.6040209321