Molecule SMILES: C1CC23CCC(CC12)O3
Rotational constants A, B, C (GHz): 2.94437, 1.83102, 1.49896
Dipole moment mu (Debye): 1.3537
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 970.5684
Zero-point vibrational energy (Hartree): 0.186475
Internal energy at 0 K (Hartree): -387.095338
Internal energy at 298.15 K (Hartree): -387.088504
Enthalpy at 298.15 K (Hartree): -387.08756
Free energy at 298.15 K (Hartree): -387.126116
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -2041.4794222631
Atomization energy at 298.15 K (kcal/mol): -2055.8556534531
Atomization enthalpy at 298.15 K (kcal/mol): -2067.710553481
Atomization free energy at 298.15 K (kcal/mol): -1898.1670343161