Molecule SMILES: CC1CC2(CN2)C2CN12
Rotational constants A, B, C (GHz): 3.17024, 1.35725, 1.13046
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1158.1588
Zero-point vibrational energy (Hartree): 0.184578
Internal energy at 0 K (Hartree): -383.229008
Internal energy at 298.15 K (Hartree): -383.220976
Enthalpy at 298.15 K (Hartree): -383.220032
Free energy at 298.15 K (Hartree): -383.261205
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1964.4834404541
Atomization energy at 298.15 K (kcal/mol): -1978.1072883531
Atomization enthalpy at 298.15 K (kcal/mol): -1989.962188381
Atomization free energy at 298.15 K (kcal/mol): -1821.7012976121