Molecule SMILES: COC(C)CNC=O
Rotational constants A, B, C (GHz): 3.90603, 1.03224, 0.87673
Dipole moment mu (Debye): 3.9342
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1330.716
Zero-point vibrational energy (Hartree): 0.163729
Internal energy at 0 K (Hartree): -402.220914
Internal energy at 298.15 K (Hartree): -402.211168
Enthalpy at 298.15 K (Hartree): -402.210224
Free energy at 298.15 K (Hartree): -402.256543
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1738.8475192881
Atomization energy at 298.15 K (kcal/mol): -1749.617456255
Atomization enthalpy at 298.15 K (kcal/mol): -1760.286991782
Atomization free energy at 298.15 K (kcal/mol): -1613.8276462