Molecule SMILES: CC(CNC=O)NC=O
Rotational constants A, B, C (GHz): 2.18847, 1.07966, 0.77799
Dipole moment mu (Debye): 5.2655
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1458.6032
Zero-point vibrational energy (Hartree): 0.15868
Internal energy at 0 K (Hartree): -456.403453
Internal energy at 298.15 K (Hartree): -456.393398
Enthalpy at 298.15 K (Hartree): -456.392454
Free energy at 298.15 K (Hartree): -456.440064
Heat capacity at 298.15 K (cal/mol K): 35.023
Atomization energy at 0 K (kcal/mol): -1800.9401623471
Atomization energy at 298.15 K (kcal/mol): -1811.516199033
Atomization enthalpy at 298.15 K (kcal/mol): -1822.185107051
Atomization free energy at 298.15 K (kcal/mol): -1673.786758659