Molecule SMILES: CC1(CC1)C2(CC2)C
Rotational constants A, B, C (GHz): 2.96992, 1.85824, 1.44413
Dipole moment mu (Debye): 0.0512
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 990.8872
Zero-point vibrational energy (Hartree): 0.199805
Internal energy at 0 K (Hartree): -313.046998
Internal energy at 298.15 K (Hartree): -313.038445
Enthalpy at 298.15 K (Hartree): -313.037501
Free energy at 298.15 K (Hartree): -313.079351
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -2051.326921
Atomization energy at 298.15 K (kcal/mol): -2065.5130169631
Atomization enthalpy at 298.15 K (kcal/mol): -2077.961540505
Atomization free energy at 298.15 K (kcal/mol): -1905.015040033