Molecule SMILES: OC12CC3C4C1C4C23O
Rotational constants A, B, C (GHz): 2.36933, 2.07912, 1.80928
Dipole moment mu (Debye): 2.0892
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 863.5804
Zero-point vibrational energy (Hartree): 0.135568
Internal energy at 0 K (Hartree): -421.746001
Internal energy at 298.15 K (Hartree): -421.738643
Enthalpy at 298.15 K (Hartree): -421.737699
Free energy at 298.15 K (Hartree): -421.777292
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1686.276697795
Atomization energy at 298.15 K (kcal/mol): -1696.7692757841
Atomization enthalpy at 298.15 K (kcal/mol): -1706.252191792
Atomization free energy at 298.15 K (kcal/mol): -1569.7721218371