Molecule SMILES: COC1=NCCC1CO
Rotational constants A, B, C (GHz): 1.8325, 1.72903, 0.93362
Dipole moment mu (Debye): 1.0851
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1269.7927
Zero-point vibrational energy (Hartree): 0.171981
Internal energy at 0 K (Hartree): -440.301455
Internal energy at 298.15 K (Hartree): -440.292245
Enthalpy at 298.15 K (Hartree): -440.2913
Free energy at 298.15 K (Hartree): -440.335723
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1885.539670709
Atomization energy at 298.15 K (kcal/mol): -1897.535132753
Atomization enthalpy at 298.15 K (kcal/mol): -1908.796409267
Atomization free energy at 298.15 K (kcal/mol): -1750.538639467