Molecule SMILES: C1COCC(=O)NC=N1
Rotational constants A, B, C (GHz): 2.54077, 1.62764, 1.15098
Dipole moment mu (Debye): 0.958
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1058.6638
Zero-point vibrational energy (Hartree): 0.138296
Internal energy at 0 K (Hartree): -455.166306
Internal energy at 298.15 K (Hartree): -455.158602
Enthalpy at 298.15 K (Hartree): -455.157658
Free energy at 298.15 K (Hartree): -455.198716
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1652.4709054381
Atomization energy at 298.15 K (kcal/mol): -1662.745110295
Atomization enthalpy at 298.15 K (kcal/mol): -1672.2280263031
Atomization free energy at 298.15 K (kcal/mol): -1536.052298213