Molecule SMILES: CC1CCC11NC1CO
Rotational constants A, B, C (GHz): 2.97196, 1.0198, 0.9257
Dipole moment mu (Debye): 2.348
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1385.359
Zero-point vibrational energy (Hartree): 0.194027
Internal energy at 0 K (Hartree): -404.312032
Internal energy at 298.15 K (Hartree): -404.302408
Enthalpy at 298.15 K (Hartree): -404.301464
Free energy at 298.15 K (Hartree): -404.347142
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -2028.510066251
Atomization energy at 298.15 K (kcal/mol): -2042.0234725661
Atomization enthalpy at 298.15 K (kcal/mol): -2054.471368599
Atomization free energy at 298.15 K (kcal/mol): -1880.9224594871