Molecule SMILES: CC(C)C#CC1CCO1
Rotational constants A, B, C (GHz): 4.3242, 0.6471, 0.5941
Dipole moment mu (Debye): 1.7963
Isotropic polarizability alpha (Bohr^3): 89.99
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1950.2434
Zero-point vibrational energy (Hartree): 0.180951
Internal energy at 0 K (Hartree): -387.048499
Internal energy at 298.15 K (Hartree): -387.038204
Enthalpy at 298.15 K (Hartree): -387.03726
Free energy at 298.15 K (Hartree): -387.086164
Heat capacity at 298.15 K (cal/mol K): 36.044
Atomization energy at 0 K (kcal/mol): -2012.0875282121
Atomization energy at 298.15 K (kcal/mol): -2024.2919507531
Atomization enthalpy at 298.15 K (kcal/mol): -2036.146850781
Atomization free energy at 298.15 K (kcal/mol): -1873.0967947481