Molecule SMILES: O=C1CC=CCC2CN12
Rotational constants A, B, C (GHz): 2.30474, 1.98972, 1.27148
Dipole moment mu (Debye): 3.8795
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1008.0971
Zero-point vibrational energy (Hartree): 0.149618
Internal energy at 0 K (Hartree): -401.954454
Internal energy at 298.15 K (Hartree): -401.946856
Enthalpy at 298.15 K (Hartree): -401.945912
Free energy at 298.15 K (Hartree): -401.986544
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1804.8118928771
Atomization energy at 298.15 K (kcal/mol): -1816.0424214501
Atomization enthalpy at 298.15 K (kcal/mol): -1826.118333463
Atomization free energy at 298.15 K (kcal/mol): -1682.0711324771