Molecule SMILES: CN=CN1CC1(C)C#N
Rotational constants A, B, C (GHz): 4.33593, 0.84129, 0.80692
Dipole moment mu (Debye): 3.9852
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1471.5506
Zero-point vibrational energy (Hartree): 0.145687
Internal energy at 0 K (Hartree): -398.115219
Internal energy at 298.15 K (Hartree): -398.105602
Enthalpy at 298.15 K (Hartree): -398.104658
Free energy at 298.15 K (Hartree): -398.149758
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1744.818267423
Atomization energy at 298.15 K (kcal/mol): -1754.781227816
Atomization enthalpy at 298.15 K (kcal/mol): -1764.857139829
Atomization free energy at 298.15 K (kcal/mol): -1623.254086398