Molecule SMILES: CCC1N2CCC12CO
Rotational constants A, B, C (GHz): 3.31659, 1.04151, 0.93968
Dipole moment mu (Debye): 2.0097
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1363.0714
Zero-point vibrational energy (Hartree): 0.194313
Internal energy at 0 K (Hartree): -404.303807
Internal energy at 298.15 K (Hartree): -404.294359
Enthalpy at 298.15 K (Hartree): -404.293415
Free energy at 298.15 K (Hartree): -404.338173
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -2023.348804726
Atomization energy at 298.15 K (kcal/mol): -2036.972652625
Atomization enthalpy at 298.15 K (kcal/mol): -2049.420548658
Atomization free energy at 298.15 K (kcal/mol): -1875.294331266