Molecule SMILES: C1CC1C2(COC2)C=O
Rotational constants A, B, C (GHz): 2.39154, 1.40393, 1.12748
Dipole moment mu (Debye): 2.9216
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1154.7724
Zero-point vibrational energy (Hartree): 0.157982
Internal energy at 0 K (Hartree): -422.990159
Internal energy at 298.15 K (Hartree): -422.98124
Enthalpy at 298.15 K (Hartree): -422.980296
Free energy at 298.15 K (Hartree): -423.025202
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1839.1454203031
Atomization energy at 298.15 K (kcal/mol): -1850.4355622311
Atomization enthalpy at 298.15 K (kcal/mol): -1861.104470249
Atomization free energy at 298.15 K (kcal/mol): -1711.624296341