Molecule SMILES: CC(C)C(C)CC(N)=O
Rotational constants A, B, C (GHz): 2.9188, 0.83421, 0.75189
Dipole moment mu (Debye): 3.3421
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1647.9067
Zero-point vibrational energy (Hartree): 0.214809
Internal energy at 0 K (Hartree): -405.599876
Internal energy at 298.15 K (Hartree): -405.588145
Enthalpy at 298.15 K (Hartree): -405.587201
Free energy at 298.15 K (Hartree): -405.63824
Heat capacity at 298.15 K (cal/mol K): 41.992
Atomization energy at 0 K (kcal/mol): -2208.7921469331
Atomization energy at 298.15 K (kcal/mol): -2222.7604972731
Atomization enthalpy at 298.15 K (kcal/mol): -2236.394385316
Atomization free energy at 298.15 K (kcal/mol): -2049.8754926831