Molecule SMILES: CN=COC(=O)C(C)N
Rotational constants A, B, C (GHz): 4.36496, 0.72447, 0.6634
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1743.7879
Zero-point vibrational energy (Hartree): 0.156663
Internal energy at 0 K (Hartree): -456.370485
Internal energy at 298.15 K (Hartree): -456.359851
Enthalpy at 298.15 K (Hartree): -456.358907
Free energy at 298.15 K (Hartree): -456.407085
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -1780.252445635
Atomization energy at 298.15 K (kcal/mol): -1790.46515461
Atomization enthalpy at 298.15 K (kcal/mol): -1801.134062628
Atomization free energy at 298.15 K (kcal/mol): -1653.092139348