Molecule SMILES: OCC12NC1CN1CC21
Rotational constants A, B, C (GHz): 3.51065, 1.31248, 1.16676
Dipole moment mu (Debye): 1.9237
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1100.18
Zero-point vibrational energy (Hartree): 0.161398
Internal energy at 0 K (Hartree): -419.149447
Internal energy at 298.15 K (Hartree): -419.141708
Enthalpy at 298.15 K (Hartree): -419.140763
Free energy at 298.15 K (Hartree): -419.181487
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1778.224964056
Atomization energy at 298.15 K (kcal/mol): -1790.254939095
Atomization enthalpy at 298.15 K (kcal/mol): -1800.923219604
Atomization free energy at 298.15 K (kcal/mol): -1648.459240401