Molecule SMILES: CCC(=O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.57771, 1.0256, 0.76878
Dipole moment mu (Debye): 3.0427
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1488.2308
Zero-point vibrational energy (Hartree): 0.15505
Internal energy at 0 K (Hartree): -423.008962
Internal energy at 298.15 K (Hartree): -422.99821
Enthalpy at 298.15 K (Hartree): -422.997266
Free energy at 298.15 K (Hartree): -423.046246
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -1850.9444720301
Atomization energy at 298.15 K (kcal/mol): -1861.084389961
Atomization enthalpy at 298.15 K (kcal/mol): -1871.7532979791
Atomization free energy at 298.15 K (kcal/mol): -1724.829595737