Molecule SMILES: C#CCCC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.60377, 0.8062, 0.72266
Dipole moment mu (Debye): 2.1748
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1568.4635
Zero-point vibrational energy (Hartree): 0.156403
Internal energy at 0 K (Hartree): -385.858707
Internal energy at 298.15 K (Hartree): -385.849009
Enthalpy at 298.15 K (Hartree): -385.848065
Free energy at 298.15 K (Hartree): -385.893876
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -1893.333959998
Atomization energy at 298.15 K (kcal/mol): -1904.135899924
Atomization enthalpy at 298.15 K (kcal/mol): -1914.804807942
Atomization free energy at 298.15 K (kcal/mol): -1766.1479258421