Molecule SMILES: CC(=O)C1=NCCCN1
Rotational constants A, B, C (GHz): 3.32257, 1.20743, 0.92013
Dipole moment mu (Debye): 2.2142
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1278.2964
Zero-point vibrational energy (Hartree): 0.160224
Internal energy at 0 K (Hartree): -419.254414
Internal energy at 298.15 K (Hartree): -419.245395
Enthalpy at 298.15 K (Hartree): -419.244451
Free energy at 298.15 K (Hartree): -419.288954
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1844.092701259
Atomization energy at 298.15 K (kcal/mol): -1855.319464778
Atomization enthalpy at 298.15 K (kcal/mol): -1865.988372796
Atomization free energy at 298.15 K (kcal/mol): -1715.895750104