Molecule SMILES: CC12CN3C(C13)C(=N)O2
Rotational constants A, B, C (GHz): 2.89259, 1.81717, 1.38387
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 956.0317
Zero-point vibrational energy (Hartree): 0.13725
Internal energy at 0 K (Hartree): -417.980738
Internal energy at 298.15 K (Hartree): -417.973638
Enthalpy at 298.15 K (Hartree): -417.972693
Free energy at 298.15 K (Hartree): -418.011925
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1672.701168089
Atomization energy at 298.15 K (kcal/mol): -1683.3550158911
Atomization enthalpy at 298.15 K (kcal/mol): -1692.83730439
Atomization free energy at 298.15 K (kcal/mol): -1555.7711410291