Molecule SMILES: OCCOC1CNC1=O
Rotational constants A, B, C (GHz): 3.57909, 0.87004, 0.73455
Dipole moment mu (Debye): 3.2204
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1505.4081
Zero-point vibrational energy (Hartree): 0.146904
Internal energy at 0 K (Hartree): -476.220663
Internal energy at 298.15 K (Hartree): -476.211301
Enthalpy at 298.15 K (Hartree): -476.210357
Free energy at 298.15 K (Hartree): -476.256177
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1698.5087307321
Atomization energy at 298.15 K (kcal/mol): -1708.631078411
Atomization enthalpy at 298.15 K (kcal/mol): -1718.706990424
Atomization free energy at 298.15 K (kcal/mol): -1577.404513804