Molecule SMILES: CCC1C2N1CC2(C)O
Rotational constants A, B, C (GHz): 3.21667, 1.15056, 1.04261
Dipole moment mu (Debye): 1.8269
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1282.9076
Zero-point vibrational energy (Hartree): 0.192979
Internal energy at 0 K (Hartree): -404.306291
Internal energy at 298.15 K (Hartree): -404.296762
Enthalpy at 298.15 K (Hartree): -404.295818
Free energy at 298.15 K (Hartree): -404.340131
Heat capacity at 298.15 K (cal/mol K): 36.817
Atomization energy at 0 K (kcal/mol): -2024.907537082
Atomization energy at 298.15 K (kcal/mol): -2038.4805567521
Atomization enthalpy at 298.15 K (kcal/mol): -2050.928452785
Atomization free energy at 298.15 K (kcal/mol): -1876.522993888