Molecule SMILES: CC(C)CCC(=O)N
Rotational constants A, B, C (GHz): 4.40825, 0.89341, 0.77144
Dipole moment mu (Debye): 3.3858
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1500.8904
Zero-point vibrational energy (Hartree): 0.186765
Internal energy at 0 K (Hartree): -366.313776
Internal energy at 298.15 K (Hartree): -366.303424
Enthalpy at 298.15 K (Hartree): -366.30248
Free energy at 298.15 K (Hartree): -366.350074
Heat capacity at 298.15 K (cal/mol K): 36.484
Atomization energy at 0 K (kcal/mol): -1933.4524928951
Atomization energy at 298.15 K (kcal/mol): -1945.6198924051
Atomization enthalpy at 298.15 K (kcal/mol): -1957.475419942
Atomization free energy at 298.15 K (kcal/mol): -1795.7374852281