Molecule SMILES: CC1C(CC2CO2)N1C
Rotational constants A, B, C (GHz): 3.14199, 0.98379, 0.89154
Dipole moment mu (Debye): 2.7025
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1416.6614
Zero-point vibrational energy (Hartree): 0.192434
Internal energy at 0 K (Hartree): -404.290572
Internal energy at 298.15 K (Hartree): -404.280563
Enthalpy at 298.15 K (Hartree): -404.279619
Free energy at 298.15 K (Hartree): -404.326074
Heat capacity at 298.15 K (cal/mol K): 36.353
Atomization energy at 0 K (kcal/mol): -2015.0437231111
Atomization energy at 298.15 K (kcal/mol): -2028.3155384611
Atomization enthalpy at 298.15 K (kcal/mol): -2040.763434494
Atomization free energy at 298.15 K (kcal/mol): -1867.7020998751