Molecule SMILES: CCC(C)OC1(C)CC1
Rotational constants A, B, C (GHz): 2.18534, 1.23457, 0.8854
Dipole moment mu (Debye): 0.9804
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1450.011
Zero-point vibrational energy (Hartree): 0.226065
Internal energy at 0 K (Hartree): -389.483919
Internal energy at 298.15 K (Hartree): -389.473014
Enthalpy at 298.15 K (Hartree): -389.472069
Free energy at 298.15 K (Hartree): -389.519828
Heat capacity at 298.15 K (cal/mol K): 41.095
Atomization energy at 0 K (kcal/mol): -2284.6322571641
Atomization energy at 298.15 K (kcal/mol): -2300.008110191
Atomization enthalpy at 298.15 K (kcal/mol): -2314.23436673
Atomization free energy at 298.15 K (kcal/mol): -2117.7976943521