Molecule SMILES: OC12CC1CC(C=O)=C2
Rotational constants A, B, C (GHz): 4.09105, 1.0611, 0.93635
Dipole moment mu (Debye): 3.7653
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1235.9631
Zero-point vibrational energy (Hartree): 0.135341
Internal energy at 0 K (Hartree): -421.834126
Internal energy at 298.15 K (Hartree): -421.82606
Enthalpy at 298.15 K (Hartree): -421.825116
Free energy at 298.15 K (Hartree): -421.866645
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1741.5759284201
Atomization energy at 298.15 K (kcal/mol): -1751.624230037
Atomization enthalpy at 298.15 K (kcal/mol): -1761.107146045
Atomization free energy at 298.15 K (kcal/mol): -1625.841933514