Molecule SMILES: CC12NC1CCC2CO
Rotational constants A, B, C (GHz): 2.39916, 1.38685, 1.03487
Dipole moment mu (Debye): 1.7618
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1238.7071
Zero-point vibrational energy (Hartree): 0.195177
Internal energy at 0 K (Hartree): -404.340375
Internal energy at 298.15 K (Hartree): -404.331215
Enthalpy at 298.15 K (Hartree): -404.33027
Free energy at 298.15 K (Hartree): -404.373987
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -2046.295553838
Atomization energy at 298.15 K (kcal/mol): -2060.100124329
Atomization enthalpy at 298.15 K (kcal/mol): -2072.547392853
Atomization free energy at 298.15 K (kcal/mol): -1897.767938592