Molecule SMILES: C#CCC(=O)C=O
Rotational constants A, B, C (GHz): 6.73046, 1.56457, 1.27919
Dipole moment mu (Debye): 0.572
Isotropic polarizability alpha (Bohr^3): 53.76
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.1038
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 848.8185
Zero-point vibrational energy (Hartree): 0.074512
Internal energy at 0 K (Hartree): -343.232602
Internal energy at 298.15 K (Hartree): -343.225157
Enthalpy at 298.15 K (Hartree): -343.224213
Free energy at 298.15 K (Hartree): -343.264881
Heat capacity at 298.15 K (cal/mol K): 24.902
Atomization energy at 0 K (kcal/mol): -1172.495546428
Atomization energy at 298.15 K (kcal/mol): -1177.6009596521
Atomization enthalpy at 298.15 K (kcal/mol): -1183.527154648
Atomization free energy at 298.15 K (kcal/mol): -1101.607109716