Molecule SMILES: CC(C)CN=C(C#N)N
Rotational constants A, B, C (GHz): 3.5236, 0.79127, 0.70457
Dipole moment mu (Debye): 4.9975
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1640.3321
Zero-point vibrational energy (Hartree): 0.169167
Internal energy at 0 K (Hartree): -399.348715
Internal energy at 298.15 K (Hartree): -399.338074
Enthalpy at 298.15 K (Hartree): -399.337129
Free energy at 298.15 K (Hartree): -399.385035
Heat capacity at 298.15 K (cal/mol K): 38.113
Atomization energy at 0 K (kcal/mol): -1890.9964889731
Atomization energy at 298.15 K (kcal/mol): -1902.0939856381
Atomization enthalpy at 298.15 K (kcal/mol): -1913.355262152
Atomization free energy at 298.15 K (kcal/mol): -1757.1789397051