Molecule SMILES: C1NC11CNC11COC1
Rotational constants A, B, C (GHz): 2.60217, 1.54255, 1.24524
Dipole moment mu (Debye): 0.7649
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1068.3943
Zero-point vibrational energy (Hartree): 0.160286
Internal energy at 0 K (Hartree): -419.123944
Internal energy at 298.15 K (Hartree): -419.11591
Enthalpy at 298.15 K (Hartree): -419.114966
Free energy at 298.15 K (Hartree): -419.156879
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1762.221602029
Atomization energy at 298.15 K (kcal/mol): -1774.066461913
Atomization enthalpy at 298.15 K (kcal/mol): -1784.735369931
Atomization free energy at 298.15 K (kcal/mol): -1633.017498929