Molecule SMILES: CC(CCCC=O)C#C
Rotational constants A, B, C (GHz): 4.7768, 0.53872, 0.50228
Dipole moment mu (Debye): 2.2365
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 2131.7259
Zero-point vibrational energy (Hartree): 0.178672
Internal energy at 0 K (Hartree): -387.073207
Internal energy at 298.15 K (Hartree): -387.062253
Enthalpy at 298.15 K (Hartree): -387.061309
Free energy at 298.15 K (Hartree): -387.110703
Heat capacity at 298.15 K (cal/mol K): 38.309
Atomization energy at 0 K (kcal/mol): -2027.5920205841
Atomization energy at 298.15 K (kcal/mol): -2039.3829146941
Atomization enthalpy at 298.15 K (kcal/mol): -2051.237814722
Atomization free energy at 298.15 K (kcal/mol): -1888.4952380991