Molecule SMILES: CC1C(C=O)C11CCO1
Rotational constants A, B, C (GHz): 2.29029, 1.26947, 1.01026
Dipole moment mu (Debye): 3.743
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1251.6318
Zero-point vibrational energy (Hartree): 0.157295
Internal energy at 0 K (Hartree): -423.002566
Internal energy at 298.15 K (Hartree): -422.993393
Enthalpy at 298.15 K (Hartree): -422.992449
Free energy at 298.15 K (Hartree): -423.037024
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1846.9309244661
Atomization energy at 298.15 K (kcal/mol): -1858.0616791081
Atomization enthalpy at 298.15 K (kcal/mol): -1868.7305871261
Atomization free energy at 298.15 K (kcal/mol): -1719.042707739