Molecule SMILES: CC1CCC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.64862, 1.29826, 1.02891
Dipole moment mu (Debye): 2.8959
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1219.9294
Zero-point vibrational energy (Hartree): 0.158193
Internal energy at 0 K (Hartree): -385.894398
Internal energy at 298.15 K (Hartree): -385.885354
Enthalpy at 298.15 K (Hartree): -385.88441
Free energy at 298.15 K (Hartree): -385.928495
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1915.7303837171
Atomization energy at 298.15 K (kcal/mol): -1926.9427145291
Atomization enthalpy at 298.15 K (kcal/mol): -1937.611622547
Atomization free energy at 298.15 K (kcal/mol): -1787.8716599131