Molecule SMILES: CC(O)CNC=O
Rotational constants A, B, C (GHz): 6.1091, 1.31142, 1.13225
Dipole moment mu (Debye): 3.6492
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1017.2473
Zero-point vibrational energy (Hartree): 0.135777
Internal energy at 0 K (Hartree): -362.94204
Internal energy at 298.15 K (Hartree): -362.933789
Enthalpy at 298.15 K (Hartree): -362.932845
Free energy at 298.15 K (Hartree): -362.975246
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1468.0422452841
Atomization energy at 298.15 K (kcal/mol): -1477.084022465
Atomization enthalpy at 298.15 K (kcal/mol): -1485.975197486
Atomization free energy at 298.15 K (kcal/mol): -1363.999998066