Molecule SMILES: CC12CCC1CN1CC21
Rotational constants A, B, C (GHz): 2.35658, 1.75261, 1.52228
Dipole moment mu (Debye): 1.5279
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1029.1179
Zero-point vibrational energy (Hartree): 0.196525
Internal energy at 0 K (Hartree): -367.186557
Internal energy at 298.15 K (Hartree): -367.178749
Enthalpy at 298.15 K (Hartree): -367.177805
Free energy at 298.15 K (Hartree): -367.218256
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -2086.4492272391
Atomization energy at 298.15 K (kcal/mol): -2101.1028174071
Atomization enthalpy at 298.15 K (kcal/mol): -2113.55071344
Atomization free energy at 298.15 K (kcal/mol): -1936.9772109481