Molecule SMILES: CC#CC(CO)C1CC1
Rotational constants A, B, C (GHz): 2.2364, 0.95483, 0.69802
Dipole moment mu (Debye): 1.7934
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1656.4615
Zero-point vibrational energy (Hartree): 0.180631
Internal energy at 0 K (Hartree): -387.04932
Internal energy at 298.15 K (Hartree): -387.038649
Enthalpy at 298.15 K (Hartree): -387.037705
Free energy at 298.15 K (Hartree): -387.086731
Heat capacity at 298.15 K (cal/mol K): 37.634
Atomization energy at 0 K (kcal/mol): -2012.6027131011
Atomization energy at 298.15 K (kcal/mol): -2024.5711922581
Atomization enthalpy at 298.15 K (kcal/mol): -2036.426092286
Atomization free energy at 298.15 K (kcal/mol): -1873.452592351