Molecule SMILES: C1CN1C1C2CCC12
Rotational constants A, B, C (GHz): 4.62684, 1.47042, 1.43258
Dipole moment mu (Debye): 1.0498
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 969.3212
Zero-point vibrational energy (Hartree): 0.166859
Internal energy at 0 K (Hartree): -327.858997
Internal energy at 298.15 K (Hartree): -327.851848
Enthalpy at 298.15 K (Hartree): -327.850904
Free energy at 298.15 K (Hartree): -327.890523
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1785.093050061
Atomization energy at 298.15 K (kcal/mol): -1797.4938829191
Atomization enthalpy at 298.15 K (kcal/mol): -1808.163418446
Atomization free energy at 298.15 K (kcal/mol): -1658.01055489