Molecule SMILES: CC1OC11C2NC2C1O
Rotational constants A, B, C (GHz): 2.66759, 1.42183, 1.22128
Dipole moment mu (Debye): 2.7869
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1094.8126
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -439.013917
Internal energy at 298.15 K (Hartree): -439.005543
Enthalpy at 298.15 K (Hartree): -439.004599
Free energy at 298.15 K (Hartree): -439.046838
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1705.449607781
Atomization energy at 298.15 K (kcal/mol): -1716.192561861
Atomization enthalpy at 298.15 K (kcal/mol): -1726.268473874
Atomization free energy at 298.15 K (kcal/mol): -1582.9742836881