Molecule SMILES: C1CC1CCC#CC=O
Rotational constants A, B, C (GHz): 8.34044, 0.45482, 0.44774
Dipole moment mu (Debye): 4.2055
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2376.1996
Zero-point vibrational energy (Hartree): 0.157241
Internal energy at 0 K (Hartree): -385.858446
Internal energy at 298.15 K (Hartree): -385.848436
Enthalpy at 298.15 K (Hartree): -385.847491
Free energy at 298.15 K (Hartree): -385.895976
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1893.1701801491
Atomization energy at 298.15 K (kcal/mol): -1903.776337267
Atomization enthalpy at 298.15 K (kcal/mol): -1914.444617776
Atomization free energy at 298.15 K (kcal/mol): -1767.4656947421