Molecule SMILES: CCC(C)CC(N)=O
Rotational constants A, B, C (GHz): 4.44271, 0.95026, 0.91198
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1370.9314
Zero-point vibrational energy (Hartree): 0.186768
Internal energy at 0 K (Hartree): -366.313687
Internal energy at 298.15 K (Hartree): -366.303301
Enthalpy at 298.15 K (Hartree): -366.302357
Free energy at 298.15 K (Hartree): -366.349869
Heat capacity at 298.15 K (cal/mol K): 36.548
Atomization energy at 0 K (kcal/mol): -1933.3966445941
Atomization energy at 298.15 K (kcal/mol): -1945.5427087981
Atomization enthalpy at 298.15 K (kcal/mol): -1957.398236335
Atomization free energy at 298.15 K (kcal/mol): -1795.6088458831