Molecule SMILES: CC1N(CC1=O)C(C)=O
Rotational constants A, B, C (GHz): 2.91908, 1.20233, 0.91068
Dipole moment mu (Debye): 2.2723
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1273.4735
Zero-point vibrational energy (Hartree): 0.144805
Internal energy at 0 K (Hartree): -439.124764
Internal energy at 298.15 K (Hartree): -439.115089
Enthalpy at 298.15 K (Hartree): -439.114145
Free energy at 298.15 K (Hartree): -439.160002
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1775.0070979041
Atomization energy at 298.15 K (kcal/mol): -1784.9336627751
Atomization enthalpy at 298.15 K (kcal/mol): -1795.009574788
Atomization free energy at 298.15 K (kcal/mol): -1653.985712164