Molecule SMILES: CC1OC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.06671, 1.74147, 1.54555
Dipole moment mu (Debye): 2.7995
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 925.128
Zero-point vibrational energy (Hartree): 0.150265
Internal energy at 0 K (Hartree): -439.053772
Internal energy at 298.15 K (Hartree): -439.047001
Enthalpy at 298.15 K (Hartree): -439.046057
Free energy at 298.15 K (Hartree): -439.084636
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1730.4589789761
Atomization energy at 298.15 K (kcal/mol): -1742.207829983
Atomization enthalpy at 298.15 K (kcal/mol): -1752.283741996
Atomization free energy at 298.15 K (kcal/mol): -1606.69286887