Molecule SMILES: CC1=CCC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.3285, 1.8796, 1.18487
Dipole moment mu (Debye): 3.9741
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1043.495
Zero-point vibrational energy (Hartree): 0.136905
Internal energy at 0 K (Hartree): -421.87667
Internal energy at 298.15 K (Hartree): -421.869074
Enthalpy at 298.15 K (Hartree): -421.86813
Free energy at 298.15 K (Hartree): -421.908833
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1768.2726713161
Atomization energy at 298.15 K (kcal/mol): -1778.6159021631
Atomization enthalpy at 298.15 K (kcal/mol): -1788.0988181711
Atomization free energy at 298.15 K (kcal/mol): -1652.3152832061