Molecule SMILES: CC1(O)COC11CCC1
Rotational constants A, B, C (GHz): 2.38897, 1.48835, 1.3705
Dipole moment mu (Debye): 2.3034
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1095.6668
Zero-point vibrational energy (Hartree): 0.18117
Internal energy at 0 K (Hartree): -424.202656
Internal energy at 298.15 K (Hartree): -424.193571
Enthalpy at 298.15 K (Hartree): -424.192627
Free energy at 298.15 K (Hartree): -424.236177
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1972.146580362
Atomization energy at 298.15 K (kcal/mol): -1985.109661284
Atomization enthalpy at 298.15 K (kcal/mol): -1996.964561312
Atomization free energy at 298.15 K (kcal/mol): -1830.2994259301