Molecule SMILES: C1NC23CNC12C1OC31
Rotational constants A, B, C (GHz): 2.76332, 2.06472, 1.75291
Dipole moment mu (Debye): 2.1043
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 846.5181
Zero-point vibrational energy (Hartree): 0.137697
Internal energy at 0 K (Hartree): -417.868583
Internal energy at 298.15 K (Hartree): -417.861948
Enthalpy at 298.15 K (Hartree): -417.861004
Free energy at 298.15 K (Hartree): -417.899092
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1602.322896194
Atomization energy at 298.15 K (kcal/mol): -1613.268535681
Atomization enthalpy at 298.15 K (kcal/mol): -1622.751451689
Atomization free energy at 298.15 K (kcal/mol): -1484.967418032