Molecule SMILES: CC12CC1CC2C#N
Rotational constants A, B, C (GHz): 3.18154, 1.78937, 1.4887
Dipole moment mu (Debye): 4.2875
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 911.8796
Zero-point vibrational energy (Hartree): 0.14271
Internal energy at 0 K (Hartree): -326.721472
Internal energy at 298.15 K (Hartree): -326.713915
Enthalpy at 298.15 K (Hartree): -326.712971
Free energy at 298.15 K (Hartree): -326.753153
Heat capacity at 298.15 K (cal/mol K): 28.624
Atomization energy at 0 K (kcal/mol): -1699.1374947501
Atomization energy at 298.15 K (kcal/mol): -1709.5051984481
Atomization enthalpy at 298.15 K (kcal/mol): -1718.988741965
Atomization free energy at 298.15 K (kcal/mol): -1585.5232252461