Molecule SMILES: CCC#CC1COCO1
Rotational constants A, B, C (GHz): 4.52822, 0.68178, 0.63928
Dipole moment mu (Debye): 1.9402
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1798.799
Zero-point vibrational energy (Hartree): 0.159
Internal energy at 0 K (Hartree): -422.99662
Internal energy at 298.15 K (Hartree): -422.987134
Enthalpy at 298.15 K (Hartree): -422.986189
Free energy at 298.15 K (Hartree): -423.033483
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1843.1997559521
Atomization energy at 298.15 K (kcal/mol): -1854.1341002771
Atomization enthalpy at 298.15 K (kcal/mol): -1864.8023807861
Atomization free energy at 298.15 K (kcal/mol): -1716.8206983701