Molecule SMILES: CCCN1CC2(C1)CO2
Rotational constants A, B, C (GHz): 5.82325, 0.69191, 0.66854
Dipole moment mu (Debye): 2.249
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1763.4178
Zero-point vibrational energy (Hartree): 0.192763
Internal energy at 0 K (Hartree): -404.300486
Internal energy at 298.15 K (Hartree): -404.290931
Enthalpy at 298.15 K (Hartree): -404.289987
Free energy at 298.15 K (Hartree): -404.33546
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -2021.264847337
Atomization energy at 298.15 K (kcal/mol): -2034.8215517731
Atomization enthalpy at 298.15 K (kcal/mol): -2047.269447806
Atomization free energy at 298.15 K (kcal/mol): -1873.591899349