Molecule SMILES: O=C1CCCC1CC#N
Rotational constants A, B, C (GHz): 3.29615, 1.10602, 0.88958
Dipole moment mu (Debye): 6.2613
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1293.8926
Zero-point vibrational energy (Hartree): 0.148144
Internal energy at 0 K (Hartree): -402.002216
Internal energy at 298.15 K (Hartree): -401.993631
Enthalpy at 298.15 K (Hartree): -401.992687
Free energy at 298.15 K (Hartree): -402.036317
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1834.782977735
Atomization energy at 298.15 K (kcal/mol): -1845.3941549251
Atomization enthalpy at 298.15 K (kcal/mol): -1855.470066938
Atomization free energy at 298.15 K (kcal/mol): -1713.304137934