Molecule SMILES: CC1=C(C)C2CC2CC1
Rotational constants A, B, C (GHz): 2.28846, 1.60489, 1.07408
Dipole moment mu (Debye): 0.1253
Isotropic polarizability alpha (Bohr^3): 92.79
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1226.6434
Zero-point vibrational energy (Hartree): 0.20691
Internal energy at 0 K (Hartree): -351.174062
Internal energy at 298.15 K (Hartree): -351.16498
Enthalpy at 298.15 K (Hartree): -351.164036
Free energy at 298.15 K (Hartree): -351.207377
Heat capacity at 298.15 K (cal/mol K): 35.613
Atomization energy at 0 K (kcal/mol): -2227.212673628
Atomization energy at 298.15 K (kcal/mol): -2241.9559975831
Atomization enthalpy at 298.15 K (kcal/mol): -2254.996889621
Atomization free energy at 298.15 K (kcal/mol): -2072.3773379141