Molecule SMILES: CC12NCC3OC1C2O3
Rotational constants A, B, C (GHz): 2.90865, 1.8602, 1.58169
Dipole moment mu (Debye): 1.4735
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 914.1121
Zero-point vibrational energy (Hartree): 0.149966
Internal energy at 0 K (Hartree): -439.061269
Internal energy at 298.15 K (Hartree): -439.054196
Enthalpy at 298.15 K (Hartree): -439.053252
Free energy at 298.15 K (Hartree): -439.092396
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1735.163413949
Atomization energy at 298.15 K (kcal/mol): -1746.722757238
Atomization enthalpy at 298.15 K (kcal/mol): -1756.798669251
Atomization free energy at 298.15 K (kcal/mol): -1611.56233871