Molecule SMILES: CC1(CC=O)NCC1=O
Rotational constants A, B, C (GHz): 2.77245, 1.18793, 1.08103
Dipole moment mu (Debye): 1.0672
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1182.6889
Zero-point vibrational energy (Hartree): 0.144891
Internal energy at 0 K (Hartree): -439.087872
Internal energy at 298.15 K (Hartree): -439.078418
Enthalpy at 298.15 K (Hartree): -439.077474
Free energy at 298.15 K (Hartree): -439.122655
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1751.857035876
Atomization energy at 298.15 K (kcal/mol): -1761.922280236
Atomization enthalpy at 298.15 K (kcal/mol): -1771.998192249
Atomization free energy at 298.15 K (kcal/mol): -1630.5501335411