Molecule SMILES: CCC(C)NC(=O)CC
Rotational constants A, B, C (GHz): 2.64498, 0.83595, 0.73944
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1719.5375
Zero-point vibrational energy (Hartree): 0.215151
Internal energy at 0 K (Hartree): -405.603506
Internal energy at 298.15 K (Hartree): -405.591845
Enthalpy at 298.15 K (Hartree): -405.590901
Free energy at 298.15 K (Hartree): -405.642223
Heat capacity at 298.15 K (cal/mol K): 41.055
Atomization energy at 0 K (kcal/mol): -2211.070004603
Atomization energy at 298.15 K (kcal/mol): -2225.082280573
Atomization enthalpy at 298.15 K (kcal/mol): -2238.716168616
Atomization free energy at 298.15 K (kcal/mol): -2052.37486103