Molecule SMILES: CC1N2CCCC12CO
Rotational constants A, B, C (GHz): 2.40626, 1.42974, 1.19577
Dipole moment mu (Debye): 2.1225
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1170.2124
Zero-point vibrational energy (Hartree): 0.195328
Internal energy at 0 K (Hartree): -404.333653
Internal energy at 298.15 K (Hartree): -404.324427
Enthalpy at 298.15 K (Hartree): -404.323483
Free energy at 298.15 K (Hartree): -404.367653
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -2042.0774383401
Atomization energy at 298.15 K (kcal/mol): -2055.8405932371
Atomization enthalpy at 298.15 K (kcal/mol): -2068.28848927
Atomization free energy at 298.15 K (kcal/mol): -1893.7932965861