Molecule SMILES: CC(C)C12CN1C(=O)C2
Rotational constants A, B, C (GHz): 3.48218, 1.11124, 0.98984
Dipole moment mu (Debye): 4.1507
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1267.9295
Zero-point vibrational energy (Hartree): 0.169529
Internal energy at 0 K (Hartree): -403.141795
Internal energy at 298.15 K (Hartree): -403.132717
Enthalpy at 298.15 K (Hartree): -403.131773
Free energy at 298.15 K (Hartree): -403.175615
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1922.027436532
Atomization energy at 298.15 K (kcal/mol): -1934.1063572731
Atomization enthalpy at 298.15 K (kcal/mol): -1945.368261296
Atomization free energy at 298.15 K (kcal/mol): -1787.0013049301