Molecule SMILES: OC1CC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.20046, 1.47597, 1.37941
Dipole moment mu (Debye): 2.4252
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1009.6672
Zero-point vibrational energy (Hartree): 0.16002
Internal energy at 0 K (Hartree): -422.915837
Internal energy at 298.15 K (Hartree): -422.908384
Enthalpy at 298.15 K (Hartree): -422.90744
Free energy at 298.15 K (Hartree): -422.947307
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1792.5076964051
Atomization energy at 298.15 K (kcal/mol): -1804.7177665271
Atomization enthalpy at 298.15 K (kcal/mol): -1815.386674545
Atomization free energy at 298.15 K (kcal/mol): -1662.7444827861