Molecule SMILES: C1CC(=O)NC(=O)C=C1
Rotational constants A, B, C (GHz): 2.24315, 1.70967, 1.00824
Dipole moment mu (Debye): 4.0081
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1120.6018
Zero-point vibrational energy (Hartree): 0.126625
Internal energy at 0 K (Hartree): -437.963122
Internal energy at 298.15 K (Hartree): -437.955449
Enthalpy at 298.15 K (Hartree): -437.954505
Free energy at 298.15 K (Hartree): -437.995853
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1673.9179080401
Atomization energy at 298.15 K (kcal/mol): -1683.3236404411
Atomization enthalpy at 298.15 K (kcal/mol): -1692.213560444
Atomization free energy at 298.15 K (kcal/mol): -1564.6943190091