Molecule SMILES: CC1(N=CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.94136, 1.46681, 1.38189
Dipole moment mu (Debye): 4.8354
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 994.5398
Zero-point vibrational energy (Hartree): 0.12517
Internal energy at 0 K (Hartree): -396.920433
Internal energy at 298.15 K (Hartree): -396.912706
Enthalpy at 298.15 K (Hartree): -396.911762
Free energy at 298.15 K (Hartree): -396.952466
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1622.930919263
Atomization energy at 298.15 K (kcal/mol): -1632.3027661781
Atomization enthalpy at 298.15 K (kcal/mol): -1641.192686181
Atomization free energy at 298.15 K (kcal/mol): -1513.165162456