Molecule SMILES: CCCC1(CCC1)CC
Rotational constants A, B, C (GHz): 2.06823, 1.08886, 0.85068
Dipole moment mu (Debye): 0.0923
Isotropic polarizability alpha (Bohr^3): 95.74
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.352
Electronic spatial extent r2 (Bohr^2): 1566.1119
Zero-point vibrational energy (Hartree): 0.251534
Internal energy at 0 K (Hartree): -353.560569
Internal energy at 298.15 K (Hartree): -353.549759
Enthalpy at 298.15 K (Hartree): -353.548814
Free energy at 298.15 K (Hartree): -353.596432
Heat capacity at 298.15 K (cal/mol K): 40.83
Atomization energy at 0 K (kcal/mol): -2469.064054863
Atomization energy at 298.15 K (kcal/mol): -2486.2772542421
Atomization enthalpy at 298.15 K (kcal/mol): -2501.689502791
Atomization free energy at 298.15 K (kcal/mol): -2289.085688537