Molecule SMILES: N=COCCCCC#N
Rotational constants A, B, C (GHz): 12.75009, 0.41262, 0.40369
Dipole moment mu (Debye): 2.2218
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 2528.114
Zero-point vibrational energy (Hartree): 0.158022
Internal energy at 0 K (Hartree): -419.222367
Internal energy at 298.15 K (Hartree): -419.211891
Enthalpy at 298.15 K (Hartree): -419.210947
Free energy at 298.15 K (Hartree): -419.260545
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -1823.9829203361
Atomization energy at 298.15 K (kcal/mol): -1834.295403242
Atomization enthalpy at 298.15 K (kcal/mol): -1844.96431126
Atomization free energy at 298.15 K (kcal/mol): -1698.068846923