Molecule SMILES: CC12CCC1(CCO)N2
Rotational constants A, B, C (GHz): 3.15268, 0.9371, 0.82679
Dipole moment mu (Debye): 0.5805
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1481.9559
Zero-point vibrational energy (Hartree): 0.193368
Internal energy at 0 K (Hartree): -404.308726
Internal energy at 298.15 K (Hartree): -404.298886
Enthalpy at 298.15 K (Hartree): -404.297942
Free energy at 298.15 K (Hartree): -404.343668
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -2026.4355214971
Atomization energy at 298.15 K (kcal/mol): -2039.8133858681
Atomization enthalpy at 298.15 K (kcal/mol): -2052.261281901
Atomization free energy at 298.15 K (kcal/mol): -1878.7424932211