Molecule SMILES: CC12NC1CC2CCO
Rotational constants A, B, C (GHz): 3.19637, 0.8853, 0.8025
Dipole moment mu (Debye): 2.356
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1522.8299
Zero-point vibrational energy (Hartree): 0.193641
Internal energy at 0 K (Hartree): -404.303322
Internal energy at 298.15 K (Hartree): -404.293616
Enthalpy at 298.15 K (Hartree): -404.292672
Free energy at 298.15 K (Hartree): -404.338111
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -2023.044462861
Atomization energy at 298.15 K (kcal/mol): -2036.506413438
Atomization enthalpy at 298.15 K (kcal/mol): -2048.954309471
Atomization free energy at 298.15 K (kcal/mol): -1875.2554257081