Molecule SMILES: CC12NC3C1OC23
Rotational constants A, B, C (GHz): 4.44562, 3.39205, 2.48428
Dipole moment mu (Debye): 1.4736
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 581.4334
Zero-point vibrational energy (Hartree): 0.113398
Internal energy at 0 K (Hartree): -324.460752
Internal energy at 298.15 K (Hartree): -324.455096
Enthalpy at 298.15 K (Hartree): -324.454152
Free energy at 298.15 K (Hartree): -324.489828
Heat capacity at 298.15 K (cal/mol K): 22.282
Atomization energy at 0 K (kcal/mol): -1303.048166369
Atomization energy at 298.15 K (kcal/mol): -1311.9418514261
Atomization enthalpy at 298.15 K (kcal/mol): -1319.647034437
Atomization free energy at 298.15 K (kcal/mol): -1210.041292425