Molecule SMILES: CC1NC(=O)CC1(C)C
Rotational constants A, B, C (GHz): 2.32759, 1.40704, 1.10726
Dipole moment mu (Debye): 3.9348
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1213.2063
Zero-point vibrational energy (Hartree): 0.194052
Internal energy at 0 K (Hartree): -404.413706
Internal energy at 298.15 K (Hartree): -404.404234
Enthalpy at 298.15 K (Hartree): -404.40329
Free energy at 298.15 K (Hartree): -404.447222
Heat capacity at 298.15 K (cal/mol K): 37.016
Atomization energy at 0 K (kcal/mol): -2092.311416317
Atomization energy at 298.15 K (kcal/mol): -2105.920204
Atomization enthalpy at 298.15 K (kcal/mol): -2118.368100033
Atomization free energy at 298.15 K (kcal/mol): -1943.723560207