Molecule SMILES: CCn1cc(cn1)C
Rotational constants A, B, C (GHz): 5.50144, 1.26041, 1.12401
Dipole moment mu (Debye): 2.1632
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1120.9713
Zero-point vibrational energy (Hartree): 0.15482
Internal energy at 0 K (Hartree): -344.018126
Internal energy at 298.15 K (Hartree): -344.009763
Enthalpy at 298.15 K (Hartree): -344.008819
Free energy at 298.15 K (Hartree): -344.052007
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1736.343758378
Atomization energy at 298.15 K (kcal/mol): -1747.0936150571
Atomization enthalpy at 298.15 K (kcal/mol): -1757.170154579
Atomization free energy at 298.15 K (kcal/mol): -1617.116420869