Molecule SMILES: C(COCC=O)C(=O)N
Rotational constants A, B, C (GHz): 7.65252, 0.48866, 0.46329
Dipole moment mu (Debye): 4.4689
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 2214.3283
Zero-point vibrational energy (Hartree): 0.143251
Internal energy at 0 K (Hartree): -476.251671
Internal energy at 298.15 K (Hartree): -476.240486
Enthalpy at 298.15 K (Hartree): -476.239541
Free energy at 298.15 K (Hartree): -476.293329
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1717.966529804
Atomization energy at 298.15 K (kcal/mol): -1726.944928576
Atomization enthalpy at 298.15 K (kcal/mol): -1737.02021308
Atomization free energy at 298.15 K (kcal/mol): -1600.7177281721