Molecule SMILES: OCC12CC1CN1CC21
Rotational constants A, B, C (GHz): 2.96013, 1.39021, 1.16987
Dipole moment mu (Debye): 1.937
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1119.6862
Zero-point vibrational energy (Hartree): 0.172345
Internal energy at 0 K (Hartree): -403.101227
Internal energy at 298.15 K (Hartree): -403.093164
Enthalpy at 298.15 K (Hartree): -403.092219
Free energy at 298.15 K (Hartree): -403.133735
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1896.5706514201
Atomization energy at 298.15 K (kcal/mol): -1909.286493796
Atomization enthalpy at 298.15 K (kcal/mol): -1920.54777031
Atomization free energy at 298.15 K (kcal/mol): -1760.7212280101