Molecule SMILES: CCC(C)CCC(N)=O
Rotational constants A, B, C (GHz): 3.94914, 0.61445, 0.55087
Dipole moment mu (Debye): 3.3292
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2058.5932
Zero-point vibrational energy (Hartree): 0.215249
Internal energy at 0 K (Hartree): -405.600586
Internal energy at 298.15 K (Hartree): -405.588839
Enthalpy at 298.15 K (Hartree): -405.587895
Free energy at 298.15 K (Hartree): -405.639116
Heat capacity at 298.15 K (cal/mol K): 41.376
Atomization energy at 0 K (kcal/mol): -2209.2376783231
Atomization energy at 298.15 K (kcal/mol): -2223.1959885191
Atomization enthalpy at 298.15 K (kcal/mol): -2236.829876562
Atomization free energy at 298.15 K (kcal/mol): -2050.4251905671