Molecule SMILES: C1COC1=NCC=O
Rotational constants A, B, C (GHz): 7.81218, 0.90234, 0.8434
Dipole moment mu (Debye): 4.856
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1304.7437
Zero-point vibrational energy (Hartree): 0.117236
Internal energy at 0 K (Hartree): -399.797464
Internal energy at 298.15 K (Hartree): -399.78942
Enthalpy at 298.15 K (Hartree): -399.788476
Free energy at 298.15 K (Hartree): -399.831686
Heat capacity at 298.15 K (cal/mol K): 27.17
Atomization energy at 0 K (kcal/mol): -1473.814073066
Atomization energy at 298.15 K (kcal/mol): -1482.0978193751
Atomization enthalpy at 298.15 K (kcal/mol): -1490.395370882
Atomization free energy at 298.15 K (kcal/mol): -1374.653218359