Molecule SMILES: CC12NC1CCCC2O
Rotational constants A, B, C (GHz): 2.18551, 1.71589, 1.19437
Dipole moment mu (Debye): 2.012
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1134.0087
Zero-point vibrational energy (Hartree): 0.196287
Internal energy at 0 K (Hartree): -404.349974
Internal energy at 298.15 K (Hartree): -404.341315
Enthalpy at 298.15 K (Hartree): -404.340371
Free energy at 298.15 K (Hartree): -404.382691
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -2052.319012729
Atomization energy at 298.15 K (kcal/mol): -2066.4379652291
Atomization enthalpy at 298.15 K (kcal/mol): -2078.885861262
Atomization free energy at 298.15 K (kcal/mol): -1903.2297769281