Molecule SMILES: CCCC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.71431, 0.67765, 0.59939
Dipole moment mu (Debye): 5.3849
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1858.2408
Zero-point vibrational energy (Hartree): 0.17054
Internal energy at 0 K (Hartree): -436.526113
Internal energy at 298.15 K (Hartree): -436.51565
Enthalpy at 298.15 K (Hartree): -436.514706
Free energy at 298.15 K (Hartree): -436.562508
Heat capacity at 298.15 K (cal/mol K): 37.301
Atomization energy at 0 K (kcal/mol): -1865.639477792
Atomization energy at 298.15 K (kcal/mol): -1876.84804355
Atomization enthalpy at 298.15 K (kcal/mol): -1888.109947573
Atomization free energy at 298.15 K (kcal/mol): -1731.6129680271