Molecule SMILES: COC(=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 5.19851, 0.81451, 0.71032
Dipole moment mu (Debye): 1.77
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1520.1214
Zero-point vibrational energy (Hartree): 0.108129
Internal energy at 0 K (Hartree): -457.76366
Internal energy at 298.15 K (Hartree): -457.753709
Enthalpy at 298.15 K (Hartree): -457.752765
Free energy at 298.15 K (Hartree): -457.800118
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1561.0246463771
Atomization energy at 298.15 K (kcal/mol): -1568.112360532
Atomization enthalpy at 298.15 K (kcal/mol): -1576.40928453
Atomization free energy at 298.15 K (kcal/mol): -1460.877347522