Molecule SMILES: O=C1OC2C3CC1C2N3
Rotational constants A, B, C (GHz): 3.85332, 1.62338, 1.49994
Dipole moment mu (Debye): 3.709
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 886.8177
Zero-point vibrational energy (Hartree): 0.128668
Internal energy at 0 K (Hartree): -437.896376
Internal energy at 298.15 K (Hartree): -437.890499
Enthalpy at 298.15 K (Hartree): -437.889555
Free energy at 298.15 K (Hartree): -437.926521
Heat capacity at 298.15 K (cal/mol K): 24.679
Atomization energy at 0 K (kcal/mol): -1632.034192326
Atomization energy at 298.15 K (kcal/mol): -1642.566930891
Atomization enthalpy at 298.15 K (kcal/mol): -1651.456850894
Atomization free energy at 298.15 K (kcal/mol): -1521.187865021