Molecule SMILES: CN(C=O)C(=N)CCO
Rotational constants A, B, C (GHz): 4.1338, 0.75984, 0.65122
Dipole moment mu (Debye): 4.7073
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1658.3801
Zero-point vibrational energy (Hartree): 0.157935
Internal energy at 0 K (Hartree): -456.363549
Internal energy at 298.15 K (Hartree): -456.353215
Enthalpy at 298.15 K (Hartree): -456.352271
Free energy at 298.15 K (Hartree): -456.400377
Heat capacity at 298.15 K (cal/mol K): 35.783
Atomization energy at 0 K (kcal/mol): -1775.900043211
Atomization energy at 298.15 K (kcal/mol): -1786.301004886
Atomization enthalpy at 298.15 K (kcal/mol): -1796.969912904
Atomization free energy at 298.15 K (kcal/mol): -1648.882808976