Molecule SMILES: CC(C)C1(O)CC2NC12
Rotational constants A, B, C (GHz): 2.59111, 1.32902, 1.22374
Dipole moment mu (Debye): 0.7923
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1175.3569
Zero-point vibrational energy (Hartree): 0.192828
Internal energy at 0 K (Hartree): -404.306102
Internal energy at 298.15 K (Hartree): -404.296572
Enthalpy at 298.15 K (Hartree): -404.295628
Free energy at 298.15 K (Hartree): -404.339772
Heat capacity at 298.15 K (cal/mol K): 37.131
Atomization energy at 0 K (kcal/mol): -2024.7889378811
Atomization energy at 298.15 K (kcal/mol): -2038.3613300421
Atomization enthalpy at 298.15 K (kcal/mol): -2050.809226075
Atomization free energy at 298.15 K (kcal/mol): -1876.297718157