Molecule SMILES: N=C1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.72256, 2.48115, 2.07201
Dipole moment mu (Debye): 2.996
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 688.777
Zero-point vibrational energy (Hartree): 0.109499
Internal energy at 0 K (Hartree): -378.666844
Internal energy at 298.15 K (Hartree): -378.661129
Enthalpy at 298.15 K (Hartree): -378.660185
Free energy at 298.15 K (Hartree): -378.696558
Heat capacity at 298.15 K (cal/mol K): 22.671
Atomization energy at 0 K (kcal/mol): -1379.9205289051
Atomization energy at 298.15 K (kcal/mol): -1388.777190931
Atomization enthalpy at 298.15 K (kcal/mol): -1396.481746433
Atomization free energy at 298.15 K (kcal/mol): -1284.564261265