Molecule SMILES: CCC(C#C)C(C)C=O
Rotational constants A, B, C (GHz): 2.23136, 1.13801, 0.79601
Dipole moment mu (Debye): 2.8586
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1469.7399
Zero-point vibrational energy (Hartree): 0.178133
Internal energy at 0 K (Hartree): -387.073082
Internal energy at 298.15 K (Hartree): -387.06201
Enthalpy at 298.15 K (Hartree): -387.061066
Free energy at 298.15 K (Hartree): -387.110027
Heat capacity at 298.15 K (cal/mol K): 39.13
Atomization energy at 0 K (kcal/mol): -2027.5135819591
Atomization energy at 298.15 K (kcal/mol): -2039.2304300071
Atomization enthalpy at 298.15 K (kcal/mol): -2051.085330035
Atomization free energy at 298.15 K (kcal/mol): -1888.0710420151