Molecule SMILES: CC(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.81734, 1.28532, 1.02091
Dipole moment mu (Debye): 2.4085
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1089.8646
Zero-point vibrational energy (Hartree): 0.105646
Internal energy at 0 K (Hartree): -415.904753
Internal energy at 298.15 K (Hartree): -415.896201
Enthalpy at 298.15 K (Hartree): -415.895257
Free energy at 298.15 K (Hartree): -415.938658
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1392.5347148231
Atomization energy at 298.15 K (kcal/mol): -1399.610506307
Atomization enthalpy at 298.15 K (kcal/mol): -1407.315061809
Atomization free energy at 298.15 K (kcal/mol): -1299.55231373