Molecule SMILES: CN1CC23CC4C2CC134
Rotational constants A, B, C (GHz): 3.15378, 1.71798, 1.48251
Dipole moment mu (Debye): 0.7437
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 978.472
Zero-point vibrational energy (Hartree): 0.171339
Internal energy at 0 K (Hartree): -365.852318
Internal energy at 298.15 K (Hartree): -365.845002
Enthalpy at 298.15 K (Hartree): -365.844058
Free energy at 298.15 K (Hartree): -365.88352
Heat capacity at 298.15 K (cal/mol K): 30.308
Atomization energy at 0 K (kcal/mol): -1877.053866502
Atomization energy at 298.15 K (kcal/mol): -1890.2390856101
Atomization enthalpy at 298.15 K (kcal/mol): -1901.500989633
Atomization free energy at 298.15 K (kcal/mol): -1740.64094001