Molecule SMILES: CC1=CCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.03267, 1.40723, 1.11311
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1109.6097
Zero-point vibrational energy (Hartree): 0.135572
Internal energy at 0 K (Hartree): -421.841752
Internal energy at 298.15 K (Hartree): -421.83381
Enthalpy at 298.15 K (Hartree): -421.832866
Free energy at 298.15 K (Hartree): -421.874252
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1746.3613120541
Atomization energy at 298.15 K (kcal/mol): -1756.4874247871
Atomization enthalpy at 298.15 K (kcal/mol): -1765.9703407951
Atomization free energy at 298.15 K (kcal/mol): -1630.6153944771