Molecule SMILES: CNC12C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.63617, 1.4842, 1.20741
Dipole moment mu (Debye): 1.5583
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1090.0883
Zero-point vibrational energy (Hartree): 0.147313
Internal energy at 0 K (Hartree): -438.991613
Internal energy at 298.15 K (Hartree): -438.983399
Enthalpy at 298.15 K (Hartree): -438.982455
Free energy at 298.15 K (Hartree): -439.02441
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1691.453647045
Atomization energy at 298.15 K (kcal/mol): -1702.297002565
Atomization enthalpy at 298.15 K (kcal/mol): -1712.372914578
Atomization free energy at 298.15 K (kcal/mol): -1568.900511836