Molecule SMILES: CCN=C(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.19268, 1.18433, 0.82199
Dipole moment mu (Debye): 2.9932
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1457.582
Zero-point vibrational energy (Hartree): 0.168771
Internal energy at 0 K (Hartree): -399.341424
Internal energy at 298.15 K (Hartree): -399.330451
Enthalpy at 298.15 K (Hartree): -399.329507
Free energy at 298.15 K (Hartree): -399.37841
Heat capacity at 298.15 K (cal/mol K): 37.424
Atomization energy at 0 K (kcal/mol): -1886.421320854
Atomization energy at 298.15 K (kcal/mol): -1897.310484531
Atomization enthalpy at 298.15 K (kcal/mol): -1908.572388554
Atomization free energy at 298.15 K (kcal/mol): -1753.02169258