Molecule SMILES: C1C2OC3CC4C1C2C34
Rotational constants A, B, C (GHz): 2.64591, 2.34311, 1.91495
Dipole moment mu (Debye): 1.4257
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 830.5518
Zero-point vibrational energy (Hartree): 0.163331
Internal energy at 0 K (Hartree): -385.853842
Internal energy at 298.15 K (Hartree): -385.848045
Enthalpy at 298.15 K (Hartree): -385.847101
Free energy at 298.15 K (Hartree): -385.883544
Heat capacity at 298.15 K (cal/mol K): 26.049
Atomization energy at 0 K (kcal/mol): -1890.281128713
Atomization energy at 298.15 K (kcal/mol): -1903.530981248
Atomization enthalpy at 298.15 K (kcal/mol): -1914.199889266
Atomization free energy at 298.15 K (kcal/mol): -1759.664502854