Molecule SMILES: CCC1(CC1C#C)C=O
Rotational constants A, B, C (GHz): 2.46769, 1.1484, 0.97537
Dipole moment mu (Debye): 2.479
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1294.8744
Zero-point vibrational energy (Hartree): 0.156205
Internal energy at 0 K (Hartree): -385.863581
Internal energy at 298.15 K (Hartree): -385.853837
Enthalpy at 298.15 K (Hartree): -385.852893
Free energy at 298.15 K (Hartree): -385.898117
Heat capacity at 298.15 K (cal/mol K): 35.916
Atomization energy at 0 K (kcal/mol): -1896.3924388641
Atomization energy at 298.15 K (kcal/mol): -1907.1655133761
Atomization enthalpy at 298.15 K (kcal/mol): -1917.834421394
Atomization free energy at 298.15 K (kcal/mol): -1768.8091915111