Molecule SMILES: CC12CCC1C2C#N
Rotational constants A, B, C (GHz): 3.26214, 1.81761, 1.51659
Dipole moment mu (Debye): 4.4187
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 900.4453
Zero-point vibrational energy (Hartree): 0.14274
Internal energy at 0 K (Hartree): -326.722808
Internal energy at 298.15 K (Hartree): -326.715256
Enthalpy at 298.15 K (Hartree): -326.714312
Free energy at 298.15 K (Hartree): -326.754379
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1699.975846774
Atomization energy at 298.15 K (kcal/mol): -1710.3466880171
Atomization enthalpy at 298.15 K (kcal/mol): -1719.830231534
Atomization free energy at 298.15 K (kcal/mol): -1586.29255128