Molecule SMILES: OC12CC1CCC1NC21
Rotational constants A, B, C (GHz): 2.42051, 1.79122, 1.29316
Dipole moment mu (Debye): 1.2417
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1038.0423
Zero-point vibrational energy (Hartree): 0.173374
Internal energy at 0 K (Hartree): -403.118018
Internal energy at 298.15 K (Hartree): -403.110402
Enthalpy at 298.15 K (Hartree): -403.109458
Free energy at 298.15 K (Hartree): -403.149498
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1907.1071550391
Atomization energy at 298.15 K (kcal/mol): -1920.1034939381
Atomization enthalpy at 298.15 K (kcal/mol): -1931.365397961
Atomization free energy at 298.15 K (kcal/mol): -1770.6126523771