Molecule SMILES: C1NC11CC2N=COC12
Rotational constants A, B, C (GHz): 3.43147, 1.54441, 1.29618
Dipole moment mu (Debye): 1.5311
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 984.8934
Zero-point vibrational energy (Hartree): 0.138506
Internal energy at 0 K (Hartree): -417.978
Internal energy at 298.15 K (Hartree): -417.971061
Enthalpy at 298.15 K (Hartree): -417.970117
Free energy at 298.15 K (Hartree): -418.00961
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1670.983048447
Atomization energy at 298.15 K (kcal/mol): -1681.7379251981
Atomization enthalpy at 298.15 K (kcal/mol): -1691.220841206
Atomization free energy at 298.15 K (kcal/mol): -1554.318457694