Molecule SMILES: CC(=NO)CNCC=O
Rotational constants A, B, C (GHz): 3.24236, 0.71212, 0.61836
Dipole moment mu (Debye): 3.304
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1773.1919
Zero-point vibrational energy (Hartree): 0.155568
Internal energy at 0 K (Hartree): -456.298552
Internal energy at 298.15 K (Hartree): -456.287777
Enthalpy at 298.15 K (Hartree): -456.286833
Free energy at 298.15 K (Hartree): -456.336299
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1735.113840738
Atomization energy at 298.15 K (kcal/mol): -1745.2380709441
Atomization enthalpy at 298.15 K (kcal/mol): -1755.906978962
Atomization free energy at 298.15 K (kcal/mol): -1608.673287274