Molecule SMILES: CCC1CN(C=O)C=N1
Rotational constants A, B, C (GHz): 5.32951, 0.84237, 0.76617
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1497.7028
Zero-point vibrational energy (Hartree): 0.160088
Internal energy at 0 K (Hartree): -419.253152
Internal energy at 298.15 K (Hartree): -419.244171
Enthalpy at 298.15 K (Hartree): -419.243227
Free energy at 298.15 K (Hartree): -419.2878
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1843.300784901
Atomization energy at 298.15 K (kcal/mol): -1854.5513937621
Atomization enthalpy at 298.15 K (kcal/mol): -1865.22030178
Atomization free energy at 298.15 K (kcal/mol): -1715.171604718