Molecule SMILES: C1C2CCC3CC=CC123
Rotational constants A, B, C (GHz): 2.79826, 1.75602, 1.27799
Dipole moment mu (Debye): 0.1814
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1048.6709
Zero-point vibrational energy (Hartree): 0.18611
Internal energy at 0 K (Hartree): -349.971032
Internal energy at 298.15 K (Hartree): -349.96385
Enthalpy at 298.15 K (Hartree): -349.962906
Free energy at 298.15 K (Hartree): -350.002342
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -2100.152141272
Atomization energy at 298.15 K (kcal/mol): -2114.3106268391
Atomization enthalpy at 298.15 K (kcal/mol): -2126.165526867
Atomization free energy at 298.15 K (kcal/mol): -1957.4296117851