Molecule SMILES: COCCNCCC#N
Rotational constants A, B, C (GHz): 5.78281, 0.48305, 0.46042
Dipole moment mu (Debye): 5.1159
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 2332.9223
Zero-point vibrational energy (Hartree): 0.181619
Internal energy at 0 K (Hartree): -420.401116
Internal energy at 298.15 K (Hartree): -420.390365
Enthalpy at 298.15 K (Hartree): -420.389421
Free energy at 298.15 K (Hartree): -420.438639
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1935.806906663
Atomization energy at 298.15 K (kcal/mol): -1947.723930082
Atomization enthalpy at 298.15 K (kcal/mol): -1959.57883011
Atomization free energy at 298.15 K (kcal/mol): -1796.110853083