Molecule SMILES: CC#CCC(=O)CC=O
Rotational constants A, B, C (GHz): 2.59068, 0.75877, 0.62795
Dipole moment mu (Debye): 3.2283
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1760.4183
Zero-point vibrational energy (Hartree): 0.131041
Internal energy at 0 K (Hartree): -421.828657
Internal energy at 298.15 K (Hartree): -421.817929
Enthalpy at 298.15 K (Hartree): -421.816985
Free energy at 298.15 K (Hartree): -421.868674
Heat capacity at 298.15 K (cal/mol K): 34.85
Atomization energy at 0 K (kcal/mol): -1738.1440816991
Atomization energy at 298.15 K (kcal/mol): -1746.5219543581
Atomization enthalpy at 298.15 K (kcal/mol): -1756.004870366
Atomization free energy at 298.15 K (kcal/mol): -1627.1151492751