Molecule SMILES: O=C1CC(C#C)C(=O)C1
Rotational constants A, B, C (GHz): 2.22955, 1.49368, 1.09315
Dipole moment mu (Debye): 1.3778
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1106.8412
Zero-point vibrational energy (Hartree): 0.110152
Internal energy at 0 K (Hartree): -420.636905
Internal energy at 298.15 K (Hartree): -420.62852
Enthalpy at 298.15 K (Hartree): -420.627576
Free energy at 298.15 K (Hartree): -420.670836
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1618.1605958451
Atomization energy at 298.15 K (kcal/mol): -1626.231616603
Atomization enthalpy at 298.15 K (kcal/mol): -1634.528540601
Atomization free energy at 298.15 K (kcal/mol): -1516.6836054191