Molecule SMILES: CC(=N)OCCC(N)=O
Rotational constants A, B, C (GHz): 4.9494, 0.63127, 0.56575
Dipole moment mu (Debye): 5.1623
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1905.173
Zero-point vibrational energy (Hartree): 0.156896
Internal energy at 0 K (Hartree): -456.391381
Internal energy at 298.15 K (Hartree): -456.380448
Enthalpy at 298.15 K (Hartree): -456.379504
Free energy at 298.15 K (Hartree): -456.430268
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -1793.3648736991
Atomization energy at 298.15 K (kcal/mol): -1803.389957483
Atomization enthalpy at 298.15 K (kcal/mol): -1814.058865501
Atomization free energy at 298.15 K (kcal/mol): -1667.639680495