Molecule SMILES: OCC(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 2.74645, 1.25495, 1.09207
Dipole moment mu (Debye): 2.2325
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1195.8917
Zero-point vibrational energy (Hartree): 0.170761
Internal energy at 0 K (Hartree): -440.213077
Internal energy at 298.15 K (Hartree): -440.204205
Enthalpy at 298.15 K (Hartree): -440.203261
Free energy at 298.15 K (Hartree): -440.247316
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1830.0816803071
Atomization energy at 298.15 K (kcal/mol): -1842.289240393
Atomization enthalpy at 298.15 K (kcal/mol): -1853.551144416
Atomization free energy at 298.15 K (kcal/mol): -1695.062451304