Molecule SMILES: c1cn(cn1)CC(=O)N
Rotational constants A, B, C (GHz): 4.49584, 0.9849, 0.95899
Dipole moment mu (Debye): 1.3719
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1231.2968
Zero-point vibrational energy (Hartree): 0.126112
Internal energy at 0 K (Hartree): -434.1324
Internal energy at 298.15 K (Hartree): -434.124067
Enthalpy at 298.15 K (Hartree): -434.123123
Free energy at 298.15 K (Hartree): -434.166766
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1619.266266703
Atomization energy at 298.15 K (kcal/mol): -1628.257215655
Atomization enthalpy at 298.15 K (kcal/mol): -1637.147135658
Atomization free energy at 298.15 K (kcal/mol): -1510.708464721