Molecule SMILES: CC1OC(=N)CC2NC12
Rotational constants A, B, C (GHz): 2.57031, 1.63159, 1.19451
Dipole moment mu (Debye): 3.6622
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1075.5735
Zero-point vibrational energy (Hartree): 0.161347
Internal energy at 0 K (Hartree): -419.200703
Internal energy at 298.15 K (Hartree): -419.192684
Enthalpy at 298.15 K (Hartree): -419.19174
Free energy at 298.15 K (Hartree): -419.23333
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1810.38856536
Atomization energy at 298.15 K (kcal/mol): -1822.242837879
Atomization enthalpy at 298.15 K (kcal/mol): -1832.911745897
Atomization free energy at 298.15 K (kcal/mol): -1680.9911894881