Molecule SMILES: CC(C)C(=O)N
Rotational constants A, B, C (GHz): 4.90809, 2.61486, 2.52356
Dipole moment mu (Debye): 3.4399
Isotropic polarizability alpha (Bohr^3): 53.35
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 617.1359
Zero-point vibrational energy (Hartree): 0.130071
Internal energy at 0 K (Hartree): -287.737498
Internal energy at 298.15 K (Hartree): -287.729645
Enthalpy at 298.15 K (Hartree): -287.728701
Free energy at 298.15 K (Hartree): -287.770224
Heat capacity at 298.15 K (cal/mol K): 26.737
Atomization energy at 0 K (kcal/mol): -1380.2142031171
Atomization energy at 298.15 K (kcal/mol): -1388.617176136
Atomization enthalpy at 298.15 K (kcal/mol): -1396.915982661
Atomization free energy at 298.15 K (kcal/mol): -1285.253893656