Molecule SMILES: CC(CC#C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.12683, 0.91076, 0.79776
Dipole moment mu (Debye): 0.6038
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 1429.9962
Zero-point vibrational energy (Hartree): 0.131516
Internal energy at 0 K (Hartree): -421.814034
Internal energy at 298.15 K (Hartree): -421.803948
Enthalpy at 298.15 K (Hartree): -421.803004
Free energy at 298.15 K (Hartree): -421.849856
Heat capacity at 298.15 K (cal/mol K): 35.13
Atomization energy at 0 K (kcal/mol): -1728.9680175921
Atomization energy at 298.15 K (kcal/mol): -1737.7487510291
Atomization enthalpy at 298.15 K (kcal/mol): -1747.231667037
Atomization free energy at 298.15 K (kcal/mol): -1615.3066849131