Molecule SMILES: O=C1OCC=CC2NC12
Rotational constants A, B, C (GHz): 2.49249, 1.82775, 1.29761
Dipole moment mu (Debye): 4.4067
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 977.9429
Zero-point vibrational energy (Hartree): 0.126592
Internal energy at 0 K (Hartree): -437.884028
Internal energy at 298.15 K (Hartree): -437.876857
Enthalpy at 298.15 K (Hartree): -437.875913
Free energy at 298.15 K (Hartree): -437.915633
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1624.2857111941
Atomization energy at 298.15 K (kcal/mol): -1634.006453113
Atomization enthalpy at 298.15 K (kcal/mol): -1642.896373116
Atomization free energy at 298.15 K (kcal/mol): -1514.355547029