Molecule SMILES: CC12NC1C1COC2O1
Rotational constants A, B, C (GHz): 3.04836, 1.74559, 1.63225
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 913.5485
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -439.050424
Internal energy at 298.15 K (Hartree): -439.043555
Enthalpy at 298.15 K (Hartree): -439.042611
Free energy at 298.15 K (Hartree): -439.081286
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1728.3580788441
Atomization energy at 298.15 K (kcal/mol): -1740.0454339691
Atomization enthalpy at 298.15 K (kcal/mol): -1750.121345982
Atomization free energy at 298.15 K (kcal/mol): -1604.59071372