Molecule SMILES: C1OC2C1NC21COC1
Rotational constants A, B, C (GHz): 3.85263, 1.30824, 1.18025
Dipole moment mu (Debye): 3.1835
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1072.8618
Zero-point vibrational energy (Hartree): 0.148542
Internal energy at 0 K (Hartree): -439.003197
Internal energy at 298.15 K (Hartree): -438.995731
Enthalpy at 298.15 K (Hartree): -438.994787
Free energy at 298.15 K (Hartree): -439.035494
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1698.722711301
Atomization energy at 298.15 K (kcal/mol): -1710.035443553
Atomization enthalpy at 298.15 K (kcal/mol): -1720.111355566
Atomization free energy at 298.15 K (kcal/mol): -1575.855821592