Molecule SMILES: COCCCNCC#N
Rotational constants A, B, C (GHz): 10.62566, 0.40409, 0.39441
Dipole moment mu (Debye): 4.9364
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 2662.8206
Zero-point vibrational energy (Hartree): 0.181118
Internal energy at 0 K (Hartree): -420.393644
Internal energy at 298.15 K (Hartree): -420.382687
Enthalpy at 298.15 K (Hartree): -420.381743
Free energy at 298.15 K (Hartree): -420.431383
Heat capacity at 298.15 K (cal/mol K): 36.763
Atomization energy at 0 K (kcal/mol): -1931.118159415
Atomization energy at 298.15 K (kcal/mol): -1942.90591598
Atomization enthalpy at 298.15 K (kcal/mol): -1954.760816008
Atomization free energy at 298.15 K (kcal/mol): -1791.5576477791