Molecule SMILES: CCC(C(C)C)C(N)=O
Rotational constants A, B, C (GHz): 1.77442, 1.39283, 0.99376
Dipole moment mu (Debye): 3.2335
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1365.6752
Zero-point vibrational energy (Hartree): 0.215288
Internal energy at 0 K (Hartree): -405.599918
Internal energy at 298.15 K (Hartree): -405.58828
Enthalpy at 298.15 K (Hartree): -405.587336
Free energy at 298.15 K (Hartree): -405.636861
Heat capacity at 298.15 K (cal/mol K): 41.912
Atomization energy at 0 K (kcal/mol): -2208.8185023111
Atomization energy at 298.15 K (kcal/mol): -2222.8452109881
Atomization enthalpy at 298.15 K (kcal/mol): -2236.479099031
Atomization free energy at 298.15 K (kcal/mol): -2049.0101577721