Molecule SMILES: CC(=O)COCCC#C
Rotational constants A, B, C (GHz): 7.19217, 0.52781, 0.49793
Dipole moment mu (Debye): 3.3241
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 2146.8027
Zero-point vibrational energy (Hartree): 0.154123
Internal energy at 0 K (Hartree): -422.999158
Internal energy at 298.15 K (Hartree): -422.988207
Enthalpy at 298.15 K (Hartree): -422.987262
Free energy at 298.15 K (Hartree): -423.037406
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1844.7923737941
Atomization energy at 298.15 K (kcal/mol): -1854.807417434
Atomization enthalpy at 298.15 K (kcal/mol): -1865.475697943
Atomization free energy at 298.15 K (kcal/mol): -1719.282416177