Molecule SMILES: CCC1CC(CC#C)O1
Rotational constants A, B, C (GHz): 3.18016, 0.86209, 0.74552
Dipole moment mu (Debye): 2.0132
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1593.7177
Zero-point vibrational energy (Hartree): 0.180309
Internal energy at 0 K (Hartree): -387.049093
Internal energy at 298.15 K (Hartree): -387.039151
Enthalpy at 298.15 K (Hartree): -387.038207
Free energy at 298.15 K (Hartree): -387.084916
Heat capacity at 298.15 K (cal/mol K): 36.329
Atomization energy at 0 K (kcal/mol): -2012.4602685581
Atomization energy at 298.15 K (kcal/mol): -2024.8862017761
Atomization enthalpy at 298.15 K (kcal/mol): -2036.741101804
Atomization free energy at 298.15 K (kcal/mol): -1872.3136635161