Molecule SMILES: CC1C(C#C)C(C)C1=O
Rotational constants A, B, C (GHz): 1.92949, 1.6739, 1.09818
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1174.3452
Zero-point vibrational energy (Hartree): 0.156033
Internal energy at 0 K (Hartree): -385.874144
Internal energy at 298.15 K (Hartree): -385.864267
Enthalpy at 298.15 K (Hartree): -385.863323
Free energy at 298.15 K (Hartree): -385.909018
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1903.0208164311
Atomization energy at 298.15 K (kcal/mol): -1913.7104322461
Atomization enthalpy at 298.15 K (kcal/mol): -1924.379340264
Atomization free energy at 298.15 K (kcal/mol): -1775.6496671201