Molecule SMILES: OC12CC3C(COC1)C23
Rotational constants A, B, C (GHz): 2.59133, 1.91467, 1.44274
Dipole moment mu (Debye): 0.3539
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 954.7062
Zero-point vibrational energy (Hartree): 0.161122
Internal energy at 0 K (Hartree): -422.994645
Internal energy at 298.15 K (Hartree): -422.987403
Enthalpy at 298.15 K (Hartree): -422.986459
Free energy at 298.15 K (Hartree): -423.025708
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1841.9604256771
Atomization energy at 298.15 K (kcal/mol): -1854.302900198
Atomization enthalpy at 298.15 K (kcal/mol): -1864.9718082161
Atomization free energy at 298.15 K (kcal/mol): -1711.9418158951