Molecule SMILES: CC12CCC(O1)C21CO1
Rotational constants A, B, C (GHz): 2.31372, 1.88784, 1.48322
Dipole moment mu (Debye): 0.4547
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 985.3702
Zero-point vibrational energy (Hartree): 0.159209
Internal energy at 0 K (Hartree): -422.989577
Internal energy at 298.15 K (Hartree): -422.98173
Enthalpy at 298.15 K (Hartree): -422.980786
Free energy at 298.15 K (Hartree): -423.021475
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1838.7802100651
Atomization energy at 298.15 K (kcal/mol): -1850.7430416411
Atomization enthalpy at 298.15 K (kcal/mol): -1861.4119496591
Atomization free energy at 298.15 K (kcal/mol): -1709.2855702981