Molecule SMILES: CC1=CCC2(CC1)CC2
Rotational constants A, B, C (GHz): 3.48048, 1.13358, 0.99147
Dipole moment mu (Debye): 0.2255
Isotropic polarizability alpha (Bohr^3): 92.19
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1317.04
Zero-point vibrational energy (Hartree): 0.207117
Internal energy at 0 K (Hartree): -351.173167
Internal energy at 298.15 K (Hartree): -351.164447
Enthalpy at 298.15 K (Hartree): -351.163502
Free energy at 298.15 K (Hartree): -351.206098
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -2226.651053073
Atomization energy at 298.15 K (kcal/mol): -2241.6215352861
Atomization enthalpy at 298.15 K (kcal/mol): -2254.661799815
Atomization free energy at 298.15 K (kcal/mol): -2071.5747539031