Molecule SMILES: CCC(C)N=C(N)C#N
Rotational constants A, B, C (GHz): 2.47094, 0.94602, 0.79919
Dipole moment mu (Debye): 4.8409
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1519.3366
Zero-point vibrational energy (Hartree): 0.169078
Internal energy at 0 K (Hartree): -399.351969
Internal energy at 298.15 K (Hartree): -399.341366
Enthalpy at 298.15 K (Hartree): -399.340421
Free energy at 298.15 K (Hartree): -399.387901
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -1893.038403259
Atomization energy at 298.15 K (kcal/mol): -1904.159745266
Atomization enthalpy at 298.15 K (kcal/mol): -1915.42102178
Atomization free energy at 298.15 K (kcal/mol): -1758.977380499