Molecule SMILES: C1NC23COCC2OC13
Rotational constants A, B, C (GHz): 3.21544, 1.68348, 1.35368
Dipole moment mu (Debye): 1.9419
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 968.1239
Zero-point vibrational energy (Hartree): 0.150001
Internal energy at 0 K (Hartree): -439.031443
Internal energy at 298.15 K (Hartree): -439.024462
Enthalpy at 298.15 K (Hartree): -439.023518
Free energy at 298.15 K (Hartree): -439.062768
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1716.4473305151
Atomization energy at 298.15 K (kcal/mol): -1728.064404632
Atomization enthalpy at 298.15 K (kcal/mol): -1738.1403166451
Atomization free energy at 298.15 K (kcal/mol): -1592.970502058