Molecule SMILES: CCC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.14283, 1.18323, 0.96946
Dipole moment mu (Debye): 0.8933
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1303.2781
Zero-point vibrational energy (Hartree): 0.131352
Internal energy at 0 K (Hartree): -421.811013
Internal energy at 298.15 K (Hartree): -421.800798
Enthalpy at 298.15 K (Hartree): -421.799854
Free energy at 298.15 K (Hartree): -421.847134
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1727.0723129031
Atomization energy at 298.15 K (kcal/mol): -1735.7720976791
Atomization enthalpy at 298.15 K (kcal/mol): -1745.255013687
Atomization free energy at 298.15 K (kcal/mol): -1613.5986054151