Molecule SMILES: CC1C(CC#C)CC1=O
Rotational constants A, B, C (GHz): 3.01648, 1.01242, 0.84654
Dipole moment mu (Debye): 2.4626
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1383.9525
Zero-point vibrational energy (Hartree): 0.156415
Internal energy at 0 K (Hartree): -385.869519
Internal energy at 298.15 K (Hartree): -385.85993
Enthalpy at 298.15 K (Hartree): -385.858986
Free energy at 298.15 K (Hartree): -385.904438
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1900.1185873061
Atomization energy at 298.15 K (kcal/mol): -1910.9889257131
Atomization enthalpy at 298.15 K (kcal/mol): -1921.657833731
Atomization free energy at 298.15 K (kcal/mol): -1772.7756759001