Molecule SMILES: CCC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.18452, 0.97059, 0.8065
Dipole moment mu (Debye): 1.6351
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1442.2386
Zero-point vibrational energy (Hartree): 0.159671
Internal energy at 0 K (Hartree): -419.247399
Internal energy at 298.15 K (Hartree): -419.238192
Enthalpy at 298.15 K (Hartree): -419.237248
Free energy at 298.15 K (Hartree): -419.282311
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1839.690725624
Atomization energy at 298.15 K (kcal/mol): -1850.799517451
Atomization enthalpy at 298.15 K (kcal/mol): -1861.468425469
Atomization free energy at 298.15 K (kcal/mol): -1711.727207817