Molecule SMILES: CC1CC11CC=C(C)C1
Rotational constants A, B, C (GHz): 3.76085, 0.9925, 0.90318
Dipole moment mu (Debye): 0.2695
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1427.9667
Zero-point vibrational energy (Hartree): 0.205382
Internal energy at 0 K (Hartree): -351.170112
Internal energy at 298.15 K (Hartree): -351.160673
Enthalpy at 298.15 K (Hartree): -351.159729
Free energy at 298.15 K (Hartree): -351.204521
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -2224.7340130781
Atomization energy at 298.15 K (kcal/mol): -2239.2533163201
Atomization enthalpy at 298.15 K (kcal/mol): -2252.294208358
Atomization free energy at 298.15 K (kcal/mol): -2070.5851722101