Molecule SMILES: C1C2CC1CC=CCC2
Rotational constants A, B, C (GHz): 2.29003, 1.869, 1.31412
Dipole moment mu (Debye): 0.789
Isotropic polarizability alpha (Bohr^3): 90.2
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1073.9613
Zero-point vibrational energy (Hartree): 0.209374
Internal energy at 0 K (Hartree): -351.123759
Internal energy at 298.15 K (Hartree): -351.116127
Enthalpy at 298.15 K (Hartree): -351.115182
Free energy at 298.15 K (Hartree): -351.155177
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -2195.6470884011
Atomization energy at 298.15 K (kcal/mol): -2211.3003004061
Atomization enthalpy at 298.15 K (kcal/mol): -2224.340564935
Atomization free energy at 298.15 K (kcal/mol): -2039.621368114