Molecule SMILES: N=C1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.98793, 2.47961, 2.05032
Dipole moment mu (Debye): 2.9047
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 683.7112
Zero-point vibrational energy (Hartree): 0.109211
Internal energy at 0 K (Hartree): -378.641927
Internal energy at 298.15 K (Hartree): -378.636335
Enthalpy at 298.15 K (Hartree): -378.635391
Free energy at 298.15 K (Hartree): -378.671471
Heat capacity at 298.15 K (cal/mol K): 22.385
Atomization energy at 0 K (kcal/mol): -1364.284887152
Atomization energy at 298.15 K (kcal/mol): -1373.218732785
Atomization enthalpy at 298.15 K (kcal/mol): -1380.923288287
Atomization free energy at 298.15 K (kcal/mol): -1268.821942982