Molecule SMILES: CCC1C(C2CO2)N1C
Rotational constants A, B, C (GHz): 2.83708, 0.99864, 0.85483
Dipole moment mu (Debye): 1.6551
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1458.6697
Zero-point vibrational energy (Hartree): 0.192449
Internal energy at 0 K (Hartree): -404.289378
Internal energy at 298.15 K (Hartree): -404.27934
Enthalpy at 298.15 K (Hartree): -404.278396
Free energy at 298.15 K (Hartree): -404.324951
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -2014.2944773651
Atomization energy at 298.15 K (kcal/mol): -2027.5480949541
Atomization enthalpy at 298.15 K (kcal/mol): -2039.995990987
Atomization free energy at 298.15 K (kcal/mol): -1866.9974072681