Molecule SMILES: CN1CCCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.15339, 1.19526, 0.90344
Dipole moment mu (Debye): 5.8743
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1299.9554
Zero-point vibrational energy (Hartree): 0.172781
Internal energy at 0 K (Hartree): -403.180081
Internal energy at 298.15 K (Hartree): -403.171295
Enthalpy at 298.15 K (Hartree): -403.170351
Free energy at 298.15 K (Hartree): -403.213989
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1946.052246106
Atomization energy at 298.15 K (kcal/mol): -1958.314399475
Atomization enthalpy at 298.15 K (kcal/mol): -1969.576303498
Atomization free energy at 298.15 K (kcal/mol): -1811.0813352961