Molecule SMILES: O=C1NC2C3CN(C3)C12
Rotational constants A, B, C (GHz): 3.68303, 1.59421, 1.42661
Dipole moment mu (Debye): 4.7307
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 928.6688
Zero-point vibrational energy (Hartree): 0.139719
Internal energy at 0 K (Hartree): -417.979693
Internal energy at 298.15 K (Hartree): -417.973308
Enthalpy at 298.15 K (Hartree): -417.972364
Free energy at 298.15 K (Hartree): -418.010332
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1672.045421184
Atomization energy at 298.15 K (kcal/mol): -1683.147937921
Atomization enthalpy at 298.15 K (kcal/mol): -1692.630853929
Atomization free energy at 298.15 K (kcal/mol): -1554.771519192