Molecule SMILES: COC(=N)C(=O)CCO
Rotational constants A, B, C (GHz): 3.06575, 0.84454, 0.67036
Dipole moment mu (Debye): 1.6197
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1632.9727
Zero-point vibrational energy (Hartree): 0.144978
Internal energy at 0 K (Hartree): -476.23473
Internal energy at 298.15 K (Hartree): -476.224382
Enthalpy at 298.15 K (Hartree): -476.223437
Free energy at 298.15 K (Hartree): -476.27121
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1707.3358998351
Atomization energy at 298.15 K (kcal/mol): -1716.83952364
Atomization enthalpy at 298.15 K (kcal/mol): -1726.914808144
Atomization free energy at 298.15 K (kcal/mol): -1586.837856601