Molecule SMILES: CC1(CC1)N=C(C#N)N
Rotational constants A, B, C (GHz): 3.47751, 0.9683, 0.93322
Dipole moment mu (Debye): 4.9063
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1328.0243
Zero-point vibrational energy (Hartree): 0.14646
Internal energy at 0 K (Hartree): -398.129441
Internal energy at 298.15 K (Hartree): -398.120012
Enthalpy at 298.15 K (Hartree): -398.119068
Free energy at 298.15 K (Hartree): -398.163503
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -1753.742700421
Atomization energy at 298.15 K (kcal/mol): -1763.823632506
Atomization enthalpy at 298.15 K (kcal/mol): -1773.899544519
Atomization free energy at 298.15 K (kcal/mol): -1631.879197603