Molecule SMILES: CC(C=O)N(C)C(N)=O
Rotational constants A, B, C (GHz): 2.88791, 1.01496, 0.93467
Dipole moment mu (Debye): 3.9469
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1329.7461
Zero-point vibrational energy (Hartree): 0.156752
Internal energy at 0 K (Hartree): -456.390007
Internal energy at 298.15 K (Hartree): -456.379434
Enthalpy at 298.15 K (Hartree): -456.378489
Free energy at 298.15 K (Hartree): -456.42636
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1792.5026763331
Atomization energy at 298.15 K (kcal/mol): -1802.753663357
Atomization enthalpy at 298.15 K (kcal/mol): -1813.421943866
Atomization free energy at 298.15 K (kcal/mol): -1665.187375323