Molecule SMILES: OCC1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.43633, 1.15178, 0.8959
Dipole moment mu (Debye): 1.5225
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1239.11
Zero-point vibrational energy (Hartree): 0.137981
Internal energy at 0 K (Hartree): -455.205621
Internal energy at 298.15 K (Hartree): -455.197533
Enthalpy at 298.15 K (Hartree): -455.196589
Free energy at 298.15 K (Hartree): -455.238818
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1677.1414217731
Atomization energy at 298.15 K (kcal/mol): -1687.174663174
Atomization enthalpy at 298.15 K (kcal/mol): -1696.657579182
Atomization free energy at 298.15 K (kcal/mol): -1561.216664131