Molecule SMILES: OCCC12NC1C1OC21
Rotational constants A, B, C (GHz): 4.20423, 0.93199, 0.87348
Dipole moment mu (Debye): 2.1833
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1343.0114
Zero-point vibrational energy (Hartree): 0.146157
Internal energy at 0 K (Hartree): -438.968326
Internal energy at 298.15 K (Hartree): -438.959902
Enthalpy at 298.15 K (Hartree): -438.958958
Free energy at 298.15 K (Hartree): -439.001883
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1676.840844962
Atomization energy at 298.15 K (kcal/mol): -1687.5524235921
Atomization enthalpy at 298.15 K (kcal/mol): -1697.628335605
Atomization free energy at 298.15 K (kcal/mol): -1554.7646165931