Molecule SMILES: CC1C2OCCC12C=O
Rotational constants A, B, C (GHz): 2.40001, 1.48474, 1.18094
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1117.1512
Zero-point vibrational energy (Hartree): 0.158944
Internal energy at 0 K (Hartree): -423.030667
Internal energy at 298.15 K (Hartree): -423.02208
Enthalpy at 298.15 K (Hartree): -423.021136
Free energy at 298.15 K (Hartree): -423.064012
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1864.5645548751
Atomization energy at 298.15 K (kcal/mol): -1876.0630297911
Atomization enthalpy at 298.15 K (kcal/mol): -1886.731937809
Atomization free energy at 298.15 K (kcal/mol): -1735.977920631