Molecule SMILES: COC(C1CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.24381, 1.42576, 1.00249
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1218.0125
Zero-point vibrational energy (Hartree): 0.159054
Internal energy at 0 K (Hartree): -456.333123
Internal energy at 298.15 K (Hartree): -456.323369
Enthalpy at 298.15 K (Hartree): -456.322425
Free energy at 298.15 K (Hartree): -456.36822
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1756.8074543771
Atomization energy at 298.15 K (kcal/mol): -1767.572371272
Atomization enthalpy at 298.15 K (kcal/mol): -1778.24127929
Atomization free energy at 298.15 K (kcal/mol): -1628.704002063