Molecule SMILES: NC(C#N)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.08716, 1.15486, 0.99139
Dipole moment mu (Debye): 2.9341
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1241.5571
Zero-point vibrational energy (Hartree): 0.16132
Internal energy at 0 K (Hartree): -382.021152
Internal energy at 298.15 K (Hartree): -382.012886
Enthalpy at 298.15 K (Hartree): -382.011942
Free energy at 298.15 K (Hartree): -382.054664
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1834.394549664
Atomization energy at 298.15 K (kcal/mol): -1846.094454969
Atomization enthalpy at 298.15 K (kcal/mol): -1856.763362987
Atomization free energy at 298.15 K (kcal/mol): -1705.808542929