Molecule SMILES: CCn1cc(c(n1)C)C
Rotational constants A, B, C (GHz): 3.09119, 1.09454, 0.87468
Dipole moment mu (Debye): 1.8592
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1422.0346
Zero-point vibrational energy (Hartree): 0.182228
Internal energy at 0 K (Hartree): -383.314796
Internal energy at 298.15 K (Hartree): -383.304762
Enthalpy at 298.15 K (Hartree): -383.303818
Free energy at 298.15 K (Hartree): -383.350475
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -2018.316182546
Atomization energy at 298.15 K (kcal/mol): -2030.683757427
Atomization enthalpy at 298.15 K (kcal/mol): -2042.538657455
Atomization free energy at 298.15 K (kcal/mol): -1877.7190260421