Molecule SMILES: CCC(CC)NC(=O)C
Rotational constants A, B, C (GHz): 1.60718, 1.28454, 0.85126
Dipole moment mu (Debye): 3.3564
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1525.8267
Zero-point vibrational energy (Hartree): 0.21475
Internal energy at 0 K (Hartree): -405.602871
Internal energy at 298.15 K (Hartree): -405.590983
Enthalpy at 298.15 K (Hartree): -405.590038
Free energy at 298.15 K (Hartree): -405.642435
Heat capacity at 298.15 K (cal/mol K): 41.21
Atomization energy at 0 K (kcal/mol): -2210.671536388
Atomization energy at 298.15 K (kcal/mol): -2224.5413678151
Atomization enthalpy at 298.15 K (kcal/mol): -2238.174628349
Atomization free energy at 298.15 K (kcal/mol): -2052.507892938