Molecule SMILES: CCC1CC1(O)C1CN1
Rotational constants A, B, C (GHz): 3.85085, 0.85927, 0.85537
Dipole moment mu (Debye): 2.3421
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1504.3601
Zero-point vibrational energy (Hartree): 0.193362
Internal energy at 0 K (Hartree): -404.308116
Internal energy at 298.15 K (Hartree): -404.298296
Enthalpy at 298.15 K (Hartree): -404.297351
Free energy at 298.15 K (Hartree): -404.342997
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -2026.0527410071
Atomization energy at 298.15 K (kcal/mol): -2039.4431555581
Atomization enthalpy at 298.15 K (kcal/mol): -2051.890424082
Atomization free energy at 298.15 K (kcal/mol): -1878.3214346821