Molecule SMILES: OC1C2CCCC=CC12
Rotational constants A, B, C (GHz): 2.2094, 1.68202, 1.35613
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1074.0047
Zero-point vibrational energy (Hartree): 0.185077
Internal energy at 0 K (Hartree): -387.082551
Internal energy at 298.15 K (Hartree): -387.074356
Enthalpy at 298.15 K (Hartree): -387.073412
Free energy at 298.15 K (Hartree): -387.115015
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -2033.4554646801
Atomization energy at 298.15 K (kcal/mol): -2046.9776561211
Atomization enthalpy at 298.15 K (kcal/mol): -2058.832556149
Atomization free energy at 298.15 K (kcal/mol): -1891.201056907