Molecule SMILES: CCC(=O)CCCC#C
Rotational constants A, B, C (GHz): 6.59804, 0.52784, 0.49614
Dipole moment mu (Debye): 2.7847
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 2202.6739
Zero-point vibrational energy (Hartree): 0.178416
Internal energy at 0 K (Hartree): -387.08808
Internal energy at 298.15 K (Hartree): -387.076914
Enthalpy at 298.15 K (Hartree): -387.07597
Free energy at 298.15 K (Hartree): -387.126522
Heat capacity at 298.15 K (cal/mol K): 38.599
Atomization energy at 0 K (kcal/mol): -2036.924961941
Atomization energy at 298.15 K (kcal/mol): -2048.582824143
Atomization enthalpy at 298.15 K (kcal/mol): -2060.437724171
Atomization free energy at 298.15 K (kcal/mol): -1898.42180297