Molecule SMILES: CN1CC1(C)C1CC1
Rotational constants A, B, C (GHz): 3.98457, 1.34117, 1.29575
Dipole moment mu (Debye): 1.0904
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1083.0397
Zero-point vibrational energy (Hartree): 0.18768
Internal energy at 0 K (Hartree): -329.082968
Internal energy at 298.15 K (Hartree): -329.074147
Enthalpy at 298.15 K (Hartree): -329.073203
Free energy at 298.15 K (Hartree): -329.116028
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1925.294248386
Atomization energy at 298.15 K (kcal/mol): -1938.422991684
Atomization enthalpy at 298.15 K (kcal/mol): -1950.278519221
Atomization free energy at 298.15 K (kcal/mol): -1785.803390249