Molecule SMILES: C1COC2C3NC3C2O1
Rotational constants A, B, C (GHz): 2.8998, 1.79138, 1.46291
Dipole moment mu (Debye): 1.651
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 939.4152
Zero-point vibrational energy (Hartree): 0.150286
Internal energy at 0 K (Hartree): -439.020485
Internal energy at 298.15 K (Hartree): -439.013556
Enthalpy at 298.15 K (Hartree): -439.012611
Free energy at 298.15 K (Hartree): -439.051775
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1709.5710868931
Atomization energy at 298.15 K (kcal/mol): -1721.220791478
Atomization enthalpy at 298.15 K (kcal/mol): -1731.296075982
Atomization free energy at 298.15 K (kcal/mol): -1586.0722956211