Molecule SMILES: COC1OCCNC1=O
Rotational constants A, B, C (GHz): 2.13643, 1.66596, 1.18391
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1102.824
Zero-point vibrational energy (Hartree): 0.148284
Internal energy at 0 K (Hartree): -476.242946
Internal energy at 298.15 K (Hartree): -476.234072
Enthalpy at 298.15 K (Hartree): -476.233128
Free energy at 298.15 K (Hartree): -476.276934
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1712.4915137791
Atomization energy at 298.15 K (kcal/mol): -1722.92008585
Atomization enthalpy at 298.15 K (kcal/mol): -1732.995997863
Atomization free energy at 298.15 K (kcal/mol): -1590.429718117