Molecule SMILES: CC12NC3C(OC13)C2O
Rotational constants A, B, C (GHz): 2.27579, 2.21917, 1.5656
Dipole moment mu (Debye): 1.2739
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 910.7212
Zero-point vibrational energy (Hartree): 0.14925
Internal energy at 0 K (Hartree): -439.030315
Internal energy at 298.15 K (Hartree): -439.023212
Enthalpy at 298.15 K (Hartree): -439.022268
Free energy at 298.15 K (Hartree): -439.061372
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1715.739500363
Atomization energy at 298.15 K (kcal/mol): -1727.280018382
Atomization enthalpy at 298.15 K (kcal/mol): -1737.355930395
Atomization free energy at 298.15 K (kcal/mol): -1592.094499494