Molecule SMILES: C1CC1C1C2CC1C2
Rotational constants A, B, C (GHz): 4.9832, 1.46495, 1.38503
Dipole moment mu (Debye): 0.151
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3636
Electronic spatial extent r2 (Bohr^2): 984.0107
Zero-point vibrational energy (Hartree): 0.179144
Internal energy at 0 K (Hartree): -311.798674
Internal energy at 298.15 K (Hartree): -311.791708
Enthalpy at 298.15 K (Hartree): -311.790763
Free energy at 298.15 K (Hartree): -311.830129
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1895.843995998
Atomization energy at 298.15 K (kcal/mol): -1909.2488432561
Atomization enthalpy at 298.15 K (kcal/mol): -1920.510747279
Atomization free energy at 298.15 K (kcal/mol): -1762.339573721