Molecule SMILES: C1NC11C2COC1CO2
Rotational constants A, B, C (GHz): 2.73229, 1.7922, 1.58758
Dipole moment mu (Debye): 1.7165
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 922.6606
Zero-point vibrational energy (Hartree): 0.150307
Internal energy at 0 K (Hartree): -439.043084
Internal energy at 298.15 K (Hartree): -439.036179
Enthalpy at 298.15 K (Hartree): -439.035235
Free energy at 298.15 K (Hartree): -439.074154
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1723.7521627841
Atomization energy at 298.15 K (kcal/mol): -1735.416927585
Atomization enthalpy at 298.15 K (kcal/mol): -1745.492839598
Atomization free energy at 298.15 K (kcal/mol): -1600.115319532