Molecule SMILES: CCn1c(ccc1C)C
Rotational constants A, B, C (GHz): 1.88192, 1.82646, 1.0155
Dipole moment mu (Debye): 2.0335
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1256.0892
Zero-point vibrational energy (Hartree): 0.193974
Internal energy at 0 K (Hartree): -367.266808
Internal energy at 298.15 K (Hartree): -367.256904
Enthalpy at 298.15 K (Hartree): -367.25596
Free energy at 298.15 K (Hartree): -367.30135
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -2136.807451998
Atomization energy at 298.15 K (kcal/mol): -2150.1457833021
Atomization enthalpy at 298.15 K (kcal/mol): -2162.593679335
Atomization free energy at 298.15 K (kcal/mol): -1989.119443794