Molecule SMILES: C1CC1C(=O)CCC#N
Rotational constants A, B, C (GHz): 5.90627, 0.65236, 0.62025
Dipole moment mu (Debye): 4.4052
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1759.4714
Zero-point vibrational energy (Hartree): 0.146543
Internal energy at 0 K (Hartree): -401.978353
Internal energy at 298.15 K (Hartree): -401.968973
Enthalpy at 298.15 K (Hartree): -401.968029
Free energy at 298.15 K (Hartree): -402.014121
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1819.8087304681
Atomization energy at 298.15 K (kcal/mol): -1829.921038003
Atomization enthalpy at 298.15 K (kcal/mol): -1839.996950016
Atomization free energy at 298.15 K (kcal/mol): -1699.37594817