Molecule SMILES: CC(C=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.62146, 1.16287, 0.83219
Dipole moment mu (Debye): 3.196
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1347.2847
Zero-point vibrational energy (Hartree): 0.13387
Internal energy at 0 K (Hartree): -455.184359
Internal energy at 298.15 K (Hartree): -455.174596
Enthalpy at 298.15 K (Hartree): -455.173652
Free energy at 298.15 K (Hartree): -455.21986
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -1663.799325415
Atomization energy at 298.15 K (kcal/mol): -1672.781489241
Atomization enthalpy at 298.15 K (kcal/mol): -1682.264405249
Atomization free energy at 298.15 K (kcal/mol): -1549.320348509