Molecule SMILES: OC1CCC23CC(O2)C13
Rotational constants A, B, C (GHz): 2.80329, 1.82677, 1.43119
Dipole moment mu (Debye): 2.8882
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 960.9604
Zero-point vibrational energy (Hartree): 0.160938
Internal energy at 0 K (Hartree): -422.952976
Internal energy at 298.15 K (Hartree): -422.945841
Enthalpy at 298.15 K (Hartree): -422.944897
Free energy at 298.15 K (Hartree): -422.984674
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1815.812753156
Atomization energy at 298.15 K (kcal/mol): -1828.22237114
Atomization enthalpy at 298.15 K (kcal/mol): -1838.891279158
Atomization free energy at 298.15 K (kcal/mol): -1686.192611589