Molecule SMILES: C1C2C3NC3C3(CO3)C12
Rotational constants A, B, C (GHz): 2.86728, 1.7683, 1.38689
Dipole moment mu (Debye): 3.0913
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 966.9951
Zero-point vibrational energy (Hartree): 0.149612
Internal energy at 0 K (Hartree): -401.886501
Internal energy at 298.15 K (Hartree): -401.879634
Enthalpy at 298.15 K (Hartree): -401.878689
Free energy at 298.15 K (Hartree): -401.917544
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1762.1707738
Atomization energy at 298.15 K (kcal/mol): -1773.8600114521
Atomization enthalpy at 298.15 K (kcal/mol): -1783.935295956
Atomization free energy at 298.15 K (kcal/mol): -1638.7730114771