Molecule SMILES: CCCC(=NO)CC
Rotational constants A, B, C (GHz): 3.23448, 1.05857, 0.87431
Dipole moment mu (Debye): 0.6297
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1400.8011
Zero-point vibrational energy (Hartree): 0.186636
Internal energy at 0 K (Hartree): -366.2381
Internal energy at 298.15 K (Hartree): -366.227998
Enthalpy at 298.15 K (Hartree): -366.227054
Free energy at 298.15 K (Hartree): -366.273475
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -1885.965121811
Atomization energy at 298.15 K (kcal/mol): -1898.2893985711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.144926108
Atomization free energy at 298.15 K (kcal/mol): -1747.6709233371