Molecule SMILES: C1OC23COC(CC12)C3
Rotational constants A, B, C (GHz): 2.99721, 1.83885, 1.53199
Dipole moment mu (Debye): 1.6302
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 920.2321
Zero-point vibrational energy (Hartree): 0.162802
Internal energy at 0 K (Hartree): -422.995461
Internal energy at 298.15 K (Hartree): -422.989008
Enthalpy at 298.15 K (Hartree): -422.988063
Free energy at 298.15 K (Hartree): -423.025887
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1842.472473021
Atomization energy at 298.15 K (kcal/mol): -1855.3100521431
Atomization enthalpy at 298.15 K (kcal/mol): -1865.978332652
Atomization free energy at 298.15 K (kcal/mol): -1712.0541400061