Molecule SMILES: CC(=O)CCC(=O)N
Rotational constants A, B, C (GHz): 5.16998, 0.91466, 0.82218
Dipole moment mu (Debye): 2.3498
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1370.296
Zero-point vibrational energy (Hartree): 0.139339
Internal energy at 0 K (Hartree): -401.063276
Internal energy at 298.15 K (Hartree): -401.05361
Enthalpy at 298.15 K (Hartree): -401.052666
Free energy at 298.15 K (Hartree): -401.099384
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1640.27087546
Atomization energy at 298.15 K (kcal/mol): -1649.313907659
Atomization enthalpy at 298.15 K (kcal/mol): -1658.797451176
Atomization free energy at 298.15 K (kcal/mol): -1528.922540955