Molecule SMILES: CC1CC23CC12CC=C3
Rotational constants A, B, C (GHz): 3.26166, 1.47323, 1.31721
Dipole moment mu (Debye): 0.3313
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1073.6179
Zero-point vibrational energy (Hartree): 0.184165
Internal energy at 0 K (Hartree): -349.929442
Internal energy at 298.15 K (Hartree): -349.921718
Enthalpy at 298.15 K (Hartree): -349.920774
Free energy at 298.15 K (Hartree): -349.961045
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -2074.054041962
Atomization energy at 298.15 K (kcal/mol): -2087.8724176511
Atomization enthalpy at 298.15 K (kcal/mol): -2099.727317679
Atomization free energy at 298.15 K (kcal/mol): -1931.5153726121