Molecule SMILES: CCOC1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.42803, 0.98096, 0.85756
Dipole moment mu (Debye): 4.275
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1387.9305
Zero-point vibrational energy (Hartree): 0.147907
Internal energy at 0 K (Hartree): -476.277207
Internal energy at 298.15 K (Hartree): -476.268252
Enthalpy at 298.15 K (Hartree): -476.267307
Free energy at 298.15 K (Hartree): -476.311973
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1733.990599628
Atomization energy at 298.15 K (kcal/mol): -1744.3683434701
Atomization enthalpy at 298.15 K (kcal/mol): -1754.4436279741
Atomization free energy at 298.15 K (kcal/mol): -1612.417005968