Molecule SMILES: CC1C(C2CCO2)N1C
Rotational constants A, B, C (GHz): 2.91036, 1.10998, 0.93174
Dipole moment mu (Debye): 1.4883
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1358.5975
Zero-point vibrational energy (Hartree): 0.19314
Internal energy at 0 K (Hartree): -404.292509
Internal energy at 298.15 K (Hartree): -404.282682
Enthalpy at 298.15 K (Hartree): -404.281738
Free energy at 298.15 K (Hartree): -404.328142
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -2016.2592080441
Atomization energy at 298.15 K (kcal/mol): -2029.6452300321
Atomization enthalpy at 298.15 K (kcal/mol): -2042.093126065
Atomization free energy at 298.15 K (kcal/mol): -1868.9997884871