Molecule SMILES: CCOC1=NCC(O)C1
Rotational constants A, B, C (GHz): 4.34151, 0.83208, 0.77223
Dipole moment mu (Debye): 0.9436
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1551.9389
Zero-point vibrational energy (Hartree): 0.170671
Internal energy at 0 K (Hartree): -440.306864
Internal energy at 298.15 K (Hartree): -440.297481
Enthalpy at 298.15 K (Hartree): -440.296536
Free energy at 298.15 K (Hartree): -440.341778
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1888.9338668901
Atomization energy at 298.15 K (kcal/mol): -1900.8207698771
Atomization enthalpy at 298.15 K (kcal/mol): -1912.082046391
Atomization free energy at 298.15 K (kcal/mol): -1754.338206462