Molecule SMILES: CCCC(=NO)CCC
Rotational constants A, B, C (GHz): 2.38023, 0.77619, 0.62136
Dipole moment mu (Debye): 0.4633
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1917.6406
Zero-point vibrational energy (Hartree): 0.21484
Internal energy at 0 K (Hartree): -405.527188
Internal energy at 298.15 K (Hartree): -405.515744
Enthalpy at 298.15 K (Hartree): -405.5148
Free energy at 298.15 K (Hartree): -405.564563
Heat capacity at 298.15 K (cal/mol K): 40.944
Atomization energy at 0 K (kcal/mol): -2163.1797727411
Atomization energy at 298.15 K (kcal/mol): -2177.3282181641
Atomization enthalpy at 298.15 K (kcal/mol): -2190.962106207
Atomization free energy at 298.15 K (kcal/mol): -2003.6425120901