Molecule SMILES: CC12C3OC3C3C1OC23
Rotational constants A, B, C (GHz): 2.92875, 2.00729, 1.48058
Dipole moment mu (Debye): 1.9116
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 896.3121
Zero-point vibrational energy (Hartree): 0.1362
Internal energy at 0 K (Hartree): -421.733865
Internal energy at 298.15 K (Hartree): -421.727237
Enthalpy at 298.15 K (Hartree): -421.726293
Free energy at 298.15 K (Hartree): -421.764433
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1678.6612485711
Atomization energy at 298.15 K (kcal/mol): -1689.61190813
Atomization enthalpy at 298.15 K (kcal/mol): -1699.094824138
Atomization free energy at 298.15 K (kcal/mol): -1561.702983606