Molecule SMILES: CC12NC1C1OCC2O1
Rotational constants A, B, C (GHz): 3.09673, 1.72385, 1.61069
Dipole moment mu (Debye): 2.8823
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 916.5543
Zero-point vibrational energy (Hartree): 0.149932
Internal energy at 0 K (Hartree): -439.050007
Internal energy at 298.15 K (Hartree): -439.043174
Enthalpy at 298.15 K (Hartree): -439.04223
Free energy at 298.15 K (Hartree): -439.080836
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1728.096407591
Atomization energy at 298.15 K (kcal/mol): -1739.8063530401
Atomization enthalpy at 298.15 K (kcal/mol): -1749.882265053
Atomization free energy at 298.15 K (kcal/mol): -1604.30833467