Molecule SMILES: C1C23COC12C1NC1C3
Rotational constants A, B, C (GHz): 3.28402, 1.72433, 1.58875
Dipole moment mu (Debye): 2.0912
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 906.6756
Zero-point vibrational energy (Hartree): 0.150066
Internal energy at 0 K (Hartree): -401.865769
Internal energy at 298.15 K (Hartree): -401.859198
Enthalpy at 298.15 K (Hartree): -401.858254
Free energy at 298.15 K (Hartree): -401.896254
Heat capacity at 298.15 K (cal/mol K): 27.865
Atomization energy at 0 K (kcal/mol): -1749.1612572121
Atomization energy at 298.15 K (kcal/mol): -1761.036237528
Atomization enthalpy at 298.15 K (kcal/mol): -1771.112149541
Atomization free energy at 298.15 K (kcal/mol): -1625.413344867