Molecule SMILES: C1C2CC(CC12)N1CC1
Rotational constants A, B, C (GHz): 4.20246, 1.05052, 0.94632
Dipole moment mu (Debye): 0.8394
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1317.5103
Zero-point vibrational energy (Hartree): 0.196552
Internal energy at 0 K (Hartree): -367.181516
Internal energy at 298.15 K (Hartree): -367.173527
Enthalpy at 298.15 K (Hartree): -367.172583
Free energy at 298.15 K (Hartree): -367.214132
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -2083.28595437
Atomization energy at 298.15 K (kcal/mol): -2097.8259654091
Atomization enthalpy at 298.15 K (kcal/mol): -2110.273861442
Atomization free energy at 298.15 K (kcal/mol): -1934.3893638321