Molecule SMILES: CC1(O)CC11CCOC1
Rotational constants A, B, C (GHz): 2.94495, 1.24811, 1.08785
Dipole moment mu (Debye): 2.7832
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1206.6222
Zero-point vibrational energy (Hartree): 0.182076
Internal energy at 0 K (Hartree): -424.216018
Internal energy at 298.15 K (Hartree): -424.206962
Enthalpy at 298.15 K (Hartree): -424.206018
Free energy at 298.15 K (Hartree): -424.249652
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1980.5313556201
Atomization energy at 298.15 K (kcal/mol): -1993.512634303
Atomization enthalpy at 298.15 K (kcal/mol): -2005.367534331
Atomization free energy at 298.15 K (kcal/mol): -1838.7551097051