Molecule SMILES: CN1CC1(CN)C#N
Rotational constants A, B, C (GHz): 2.5414, 1.92891, 1.37578
Dipole moment mu (Debye): 4.5923
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 956.4035
Zero-point vibrational energy (Hartree): 0.141929
Internal energy at 0 K (Hartree): -360.012074
Internal energy at 298.15 K (Hartree): -360.003368
Enthalpy at 298.15 K (Hartree): -360.002424
Free energy at 298.15 K (Hartree): -360.045062
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1583.941902566
Atomization energy at 298.15 K (kcal/mol): -1593.5873434051
Atomization enthalpy at 298.15 K (kcal/mol): -1603.070886922
Atomization free energy at 298.15 K (kcal/mol): -1470.531573487