Molecule SMILES: CC1=CC(=O)NCCN1
Rotational constants A, B, C (GHz): 2.28765, 1.53392, 0.9578
Dipole moment mu (Debye): 5.8767
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1227.1745
Zero-point vibrational energy (Hartree): 0.161523
Internal energy at 0 K (Hartree): -419.25696
Internal energy at 298.15 K (Hartree): -419.248068
Enthalpy at 298.15 K (Hartree): -419.247124
Free energy at 298.15 K (Hartree): -419.29064
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1845.690339173
Atomization energy at 298.15 K (kcal/mol): -1856.996796335
Atomization enthalpy at 298.15 K (kcal/mol): -1867.665704353
Atomization free energy at 298.15 K (kcal/mol): -1716.953730278