Molecule SMILES: CC(C#N)N(C)CC#N
Rotational constants A, B, C (GHz): 3.26359, 0.88798, 0.80984
Dipole moment mu (Debye): 4.7818
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1431.4956
Zero-point vibrational energy (Hartree): 0.14601
Internal energy at 0 K (Hartree): -398.134472
Internal energy at 298.15 K (Hartree): -398.124446
Enthalpy at 298.15 K (Hartree): -398.123502
Free energy at 298.15 K (Hartree): -398.16983
Heat capacity at 298.15 K (cal/mol K): 35.132
Atomization energy at 0 K (kcal/mol): -1756.8996982
Atomization energy at 298.15 K (kcal/mol): -1766.606007412
Atomization enthalpy at 298.15 K (kcal/mol): -1776.681919425
Atomization free energy at 298.15 K (kcal/mol): -1635.849447046