Molecule SMILES: OC12CC1N1CC=CC21
Rotational constants A, B, C (GHz): 3.44184, 1.54715, 1.3454
Dipole moment mu (Debye): 0.5108
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 985.2322
Zero-point vibrational energy (Hartree): 0.149044
Internal energy at 0 K (Hartree): -401.899701
Internal energy at 298.15 K (Hartree): -401.892578
Enthalpy at 298.15 K (Hartree): -401.891633
Free energy at 298.15 K (Hartree): -401.930806
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1770.4538926
Atomization energy at 298.15 K (kcal/mol): -1781.9824879481
Atomization enthalpy at 298.15 K (kcal/mol): -1792.057772452
Atomization free energy at 298.15 K (kcal/mol): -1647.095035835