Molecule SMILES: CCC(CCC=O)C#C
Rotational constants A, B, C (GHz): 3.0915, 0.70536, 0.60181
Dipole moment mu (Debye): 2.7612
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1851.7053
Zero-point vibrational energy (Hartree): 0.17872
Internal energy at 0 K (Hartree): -387.075307
Internal energy at 298.15 K (Hartree): -387.064403
Enthalpy at 298.15 K (Hartree): -387.063459
Free energy at 298.15 K (Hartree): -387.112453
Heat capacity at 298.15 K (cal/mol K): 38.267
Atomization energy at 0 K (kcal/mol): -2028.9097894841
Atomization energy at 298.15 K (kcal/mol): -2040.7320590441
Atomization enthalpy at 298.15 K (kcal/mol): -2052.586959072
Atomization free energy at 298.15 K (kcal/mol): -1889.5933788491