Molecule SMILES: CC(C)C1CNC(=O)C1
Rotational constants A, B, C (GHz): 3.46655, 0.9714, 0.7893
Dipole moment mu (Debye): 3.9171
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1475.538
Zero-point vibrational energy (Hartree): 0.194929
Internal energy at 0 K (Hartree): -404.410151
Internal energy at 298.15 K (Hartree): -404.400643
Enthalpy at 298.15 K (Hartree): -404.399699
Free energy at 298.15 K (Hartree): -404.444513
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -2090.080621822
Atomization energy at 298.15 K (kcal/mol): -2103.6668191811
Atomization enthalpy at 298.15 K (kcal/mol): -2116.114715214
Atomization free energy at 298.15 K (kcal/mol): -1942.023638326