Molecule SMILES: CCC1OC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.28249, 1.46846, 0.94184
Dipole moment mu (Debye): 2.2676
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1225.6602
Zero-point vibrational energy (Hartree): 0.136873
Internal energy at 0 K (Hartree): -455.21914
Internal energy at 298.15 K (Hartree): -455.210651
Enthalpy at 298.15 K (Hartree): -455.209707
Free energy at 298.15 K (Hartree): -455.25281
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1685.6247159441
Atomization energy at 298.15 K (kcal/mol): -1695.4063262361
Atomization enthalpy at 298.15 K (kcal/mol): -1704.889242244
Atomization free energy at 298.15 K (kcal/mol): -1569.996770059