Molecule SMILES: CCC1CNC(C=O)=N1
Rotational constants A, B, C (GHz): 3.84751, 0.92887, 0.78184
Dipole moment mu (Debye): 2.5079
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1464.8304
Zero-point vibrational energy (Hartree): 0.159715
Internal energy at 0 K (Hartree): -419.237697
Internal energy at 298.15 K (Hartree): -419.22867
Enthalpy at 298.15 K (Hartree): -419.227725
Free energy at 298.15 K (Hartree): -419.27197
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1833.6026333061
Atomization energy at 298.15 K (kcal/mol): -1844.8243767531
Atomization enthalpy at 298.15 K (kcal/mol): -1855.4926572621
Atomization free energy at 298.15 K (kcal/mol): -1705.2381372481