Molecule SMILES: CC(O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.50511, 1.1289, 0.95657
Dipole moment mu (Debye): 1.6336
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1189.9657
Zero-point vibrational energy (Hartree): 0.129793
Internal energy at 0 K (Hartree): -417.098275
Internal energy at 298.15 K (Hartree): -417.089532
Enthalpy at 298.15 K (Hartree): -417.088588
Free energy at 298.15 K (Hartree): -417.132091
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1513.6288916071
Atomization energy at 298.15 K (kcal/mol): -1522.3619343601
Atomization enthalpy at 298.15 K (kcal/mol): -1531.2524818721
Atomization free energy at 298.15 K (kcal/mol): -1407.219680441