Molecule SMILES: CCn1cc(c(c1)C)C
Rotational constants A, B, C (GHz): 3.07162, 1.04945, 0.84965
Dipole moment mu (Debye): 1.728
Isotropic polarizability alpha (Bohr^3): 91.76
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1471.6865
Zero-point vibrational energy (Hartree): 0.19345
Internal energy at 0 K (Hartree): -367.265837
Internal energy at 298.15 K (Hartree): -367.255582
Enthalpy at 298.15 K (Hartree): -367.254638
Free energy at 298.15 K (Hartree): -367.301522
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -2136.198140759
Atomization energy at 298.15 K (kcal/mol): -2149.3162164041
Atomization enthalpy at 298.15 K (kcal/mol): -2161.764112437
Atomization free energy at 298.15 K (kcal/mol): -1989.227375342