Molecule SMILES: CCCc1c(cc[nH]1)C
Rotational constants A, B, C (GHz): 2.88774, 0.99823, 0.79031
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1530.5255
Zero-point vibrational energy (Hartree): 0.19434
Internal energy at 0 K (Hartree): -367.266637
Internal energy at 298.15 K (Hartree): -367.256592
Enthalpy at 298.15 K (Hartree): -367.255647
Free energy at 298.15 K (Hartree): -367.302687
Heat capacity at 298.15 K (cal/mol K): 36.597
Atomization energy at 0 K (kcal/mol): -2136.7001479591
Atomization energy at 298.15 K (kcal/mol): -2149.9500004941
Atomization enthalpy at 298.15 K (kcal/mol): -2162.397269018
Atomization free energy at 298.15 K (kcal/mol): -1989.9584233271