Molecule SMILES: O=C1OC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.91216, 1.91356, 1.61675
Dipole moment mu (Debye): 4.4552
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 878.7651
Zero-point vibrational energy (Hartree): 0.139161
Internal energy at 0 K (Hartree): -421.835527
Internal energy at 298.15 K (Hartree): -421.829327
Enthalpy at 298.15 K (Hartree): -421.828383
Free energy at 298.15 K (Hartree): -421.865912
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1742.4550685291
Atomization energy at 298.15 K (kcal/mol): -1753.67430194
Atomization enthalpy at 298.15 K (kcal/mol): -1763.157217948
Atomization free energy at 298.15 K (kcal/mol): -1625.381969417