Molecule SMILES: CC(C)C(C#N)(C#N)N
Rotational constants A, B, C (GHz): 1.82779, 1.47122, 1.27711
Dipole moment mu (Debye): 3.8799
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1143.8904
Zero-point vibrational energy (Hartree): 0.145805
Internal energy at 0 K (Hartree): -398.146858
Internal energy at 298.15 K (Hartree): -398.136619
Enthalpy at 298.15 K (Hartree): -398.135675
Free energy at 298.15 K (Hartree): -398.181578
Heat capacity at 298.15 K (cal/mol K): 36.877
Atomization energy at 0 K (kcal/mol): -1764.672024674
Atomization energy at 298.15 K (kcal/mol): -1774.244674469
Atomization enthalpy at 298.15 K (kcal/mol): -1784.320586482
Atomization free energy at 298.15 K (kcal/mol): -1643.221422778