Molecule SMILES: CC1N(CC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.94713, 1.21665, 0.93208
Dipole moment mu (Debye): 3.1065
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1230.9636
Zero-point vibrational energy (Hartree): 0.134808
Internal energy at 0 K (Hartree): -455.188352
Internal energy at 298.15 K (Hartree): -455.17922
Enthalpy at 298.15 K (Hartree): -455.178276
Free energy at 298.15 K (Hartree): -455.222564
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1666.3049688521
Atomization energy at 298.15 K (kcal/mol): -1675.683090857
Atomization enthalpy at 298.15 K (kcal/mol): -1685.166006865
Atomization free energy at 298.15 K (kcal/mol): -1551.017132845