Molecule SMILES: CCC(COC)N1CC1
Rotational constants A, B, C (GHz): 1.90358, 1.30923, 0.91996
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1410.5281
Zero-point vibrational energy (Hartree): 0.215739
Internal energy at 0 K (Hartree): -405.5045
Internal energy at 298.15 K (Hartree): -405.493846
Enthalpy at 298.15 K (Hartree): -405.492902
Free energy at 298.15 K (Hartree): -405.540573
Heat capacity at 298.15 K (cal/mol K): 38.59
Atomization energy at 0 K (kcal/mol): -2148.9428485491
Atomization energy at 298.15 K (kcal/mol): -2163.5870260821
Atomization enthalpy at 298.15 K (kcal/mol): -2177.220914125
Atomization free energy at 298.15 K (kcal/mol): -1988.58857118