Molecule SMILES: COC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 1.92388, 1.31527, 1.21127
Dipole moment mu (Debye): 1.8135
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 1160.2846
Zero-point vibrational energy (Hartree): 0.107215
Internal energy at 0 K (Hartree): -457.715555
Internal energy at 298.15 K (Hartree): -457.705531
Enthalpy at 298.15 K (Hartree): -457.704586
Free energy at 298.15 K (Hartree): -457.751404
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1530.8383259321
Atomization energy at 298.15 K (kcal/mol): -1537.88023193
Atomization enthalpy at 298.15 K (kcal/mol): -1546.176528419
Atomization free energy at 298.15 K (kcal/mol): -1430.3088740961