Molecule SMILES: O=CCC1OC2CCC12
Rotational constants A, B, C (GHz): 4.20215, 0.92833, 0.87473
Dipole moment mu (Debye): 3.7303
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1358.8255
Zero-point vibrational energy (Hartree): 0.158529
Internal energy at 0 K (Hartree): -422.999213
Internal energy at 298.15 K (Hartree): -422.990737
Enthalpy at 298.15 K (Hartree): -422.989792
Free energy at 298.15 K (Hartree): -423.033723
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1844.8268867891
Atomization energy at 298.15 K (kcal/mol): -1856.3950152041
Atomization enthalpy at 298.15 K (kcal/mol): -1867.0632957131
Atomization free energy at 298.15 K (kcal/mol): -1716.9713005301