Molecule SMILES: CCC(C)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.66936, 0.94501, 0.8304
Dipole moment mu (Debye): 3.2579
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1537.5885
Zero-point vibrational energy (Hartree): 0.215165
Internal energy at 0 K (Hartree): -405.59961
Internal energy at 298.15 K (Hartree): -405.58789
Enthalpy at 298.15 K (Hartree): -405.586946
Free energy at 298.15 K (Hartree): -405.637107
Heat capacity at 298.15 K (cal/mol K): 41.976
Atomization energy at 0 K (kcal/mol): -2208.6252295391
Atomization energy at 298.15 K (kcal/mol): -2222.6004824781
Atomization enthalpy at 298.15 K (kcal/mol): -2236.234370521
Atomization free energy at 298.15 K (kcal/mol): -2049.1645249861