Molecule SMILES: CC(O)C#CC1CO1
Rotational constants A, B, C (GHz): 5.89365, 0.80623, 0.74856
Dipole moment mu (Debye): 2.6974
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1493.9424
Zero-point vibrational energy (Hartree): 0.128071
Internal energy at 0 K (Hartree): -383.679575
Internal energy at 298.15 K (Hartree): -383.670598
Enthalpy at 298.15 K (Hartree): -383.669654
Free energy at 298.15 K (Hartree): -383.714921
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1548.4418359091
Atomization energy at 298.15 K (kcal/mol): -1557.029296574
Atomization enthalpy at 298.15 K (kcal/mol): -1565.919844086
Atomization free energy at 298.15 K (kcal/mol): -1443.608927351