Molecule SMILES: CC1CC11CCOC1=O
Rotational constants A, B, C (GHz): 2.65789, 1.43729, 1.10405
Dipole moment mu (Debye): 4.3515
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1151.9494
Zero-point vibrational energy (Hartree): 0.160118
Internal energy at 0 K (Hartree): -423.071025
Internal energy at 298.15 K (Hartree): -423.062592
Enthalpy at 298.15 K (Hartree): -423.061648
Free energy at 298.15 K (Hartree): -423.104249
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1889.8895630971
Atomization energy at 298.15 K (kcal/mol): -1901.4846743991
Atomization enthalpy at 298.15 K (kcal/mol): -1912.153582417
Atomization free energy at 298.15 K (kcal/mol): -1761.2270002641