Molecule SMILES: C1CC(=O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.85551, 1.33516, 0.98482
Dipole moment mu (Debye): 2.6845
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1168.5961
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -421.873872
Internal energy at 298.15 K (Hartree): -421.865804
Enthalpy at 298.15 K (Hartree): -421.86486
Free energy at 298.15 K (Hartree): -421.907448
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1766.5169011341
Atomization energy at 298.15 K (kcal/mol): -1776.563947733
Atomization enthalpy at 298.15 K (kcal/mol): -1786.046863741
Atomization free energy at 298.15 K (kcal/mol): -1651.446183241