Molecule SMILES: CCCC(=NO)C(=O)N
Rotational constants A, B, C (GHz): 2.53214, 0.99114, 0.72172
Dipole moment mu (Debye): 3.2837
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1557.7766
Zero-point vibrational energy (Hartree): 0.156955
Internal energy at 0 K (Hartree): -456.343836
Internal energy at 298.15 K (Hartree): -456.33335
Enthalpy at 298.15 K (Hartree): -456.332406
Free energy at 298.15 K (Hartree): -456.380557
Heat capacity at 298.15 K (cal/mol K): 37.41
Atomization energy at 0 K (kcal/mol): -1763.5299582941
Atomization energy at 298.15 K (kcal/mol): -1773.835538601
Atomization enthalpy at 298.15 K (kcal/mol): -1784.504446619
Atomization free energy at 298.15 K (kcal/mol): -1636.4455805961