Molecule SMILES: CCC(=O)N
Rotational constants A, B, C (GHz): 9.78802, 3.78441, 2.84416
Dipole moment mu (Debye): 3.499
Isotropic polarizability alpha (Bohr^3): 42.54
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 457.447
Zero-point vibrational energy (Hartree): 0.101847
Internal energy at 0 K (Hartree): -248.448467
Internal energy at 298.15 K (Hartree): -248.441988
Enthalpy at 298.15 K (Hartree): -248.441044
Free energy at 298.15 K (Hartree): -248.478935
Heat capacity at 298.15 K (cal/mol K): 21.374
Atomization energy at 0 K (kcal/mol): -1103.0353202
Atomization energy at 298.15 K (kcal/mol): -1109.634204844
Atomization enthalpy at 298.15 K (kcal/mol): -1116.154650863
Atomization free energy at 298.15 K (kcal/mol): -1029.156175594