Molecule SMILES: OCC1OCCC2NC12
Rotational constants A, B, C (GHz): 2.9574, 1.32041, 1.01387
Dipole moment mu (Debye): 3.4759
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1198.1235
Zero-point vibrational energy (Hartree): 0.173323
Internal energy at 0 K (Hartree): -440.25862
Internal energy at 298.15 K (Hartree): -440.250445
Enthalpy at 298.15 K (Hartree): -440.249501
Free energy at 298.15 K (Hartree): -440.291416
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1858.6603226941
Atomization energy at 298.15 K (kcal/mol): -1871.305256553
Atomization enthalpy at 298.15 K (kcal/mol): -1882.567160576
Atomization free energy at 298.15 K (kcal/mol): -1722.7355982041