Molecule SMILES: CCCC(=O)N
Rotational constants A, B, C (GHz): 8.69227, 1.82351, 1.56698
Dipole moment mu (Debye): 3.4104
Isotropic polarizability alpha (Bohr^3): 53.75
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 778.0458
Zero-point vibrational energy (Hartree): 0.130316
Internal energy at 0 K (Hartree): -287.736841
Internal energy at 298.15 K (Hartree): -287.729087
Enthalpy at 298.15 K (Hartree): -287.728143
Free energy at 298.15 K (Hartree): -287.769373
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1379.8019297041
Atomization energy at 298.15 K (kcal/mol): -1388.267026114
Atomization enthalpy at 298.15 K (kcal/mol): -1396.565832639
Atomization free energy at 298.15 K (kcal/mol): -1284.719883497