Molecule SMILES: CC1N2CC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.53071, 1.43072, 1.29665
Dipole moment mu (Debye): 3.3765
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1072.5238
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -398.088371
Internal energy at 298.15 K (Hartree): -398.079583
Enthalpy at 298.15 K (Hartree): -398.078639
Free energy at 298.15 K (Hartree): -398.121408
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1727.970905791
Atomization energy at 298.15 K (kcal/mol): -1738.4540711451
Atomization enthalpy at 298.15 K (kcal/mol): -1748.529983158
Atomization free energy at 298.15 K (kcal/mol): -1605.464206248