Molecule SMILES: CC#CC1CCC(C)O1
Rotational constants A, B, C (GHz): 2.68124, 0.96866, 0.85844
Dipole moment mu (Debye): 1.5873
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1495.1294
Zero-point vibrational energy (Hartree): 0.181546
Internal energy at 0 K (Hartree): -387.082285
Internal energy at 298.15 K (Hartree): -387.072264
Enthalpy at 298.15 K (Hartree): -387.071319
Free energy at 298.15 K (Hartree): -387.119638
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -2033.2885472861
Atomization energy at 298.15 K (kcal/mol): -2045.6649072931
Atomization enthalpy at 298.15 K (kcal/mol): -2057.519179812
Atomization free energy at 298.15 K (kcal/mol): -1894.1020310141