Molecule SMILES: OC1CC=CC11CCC1
Rotational constants A, B, C (GHz): 2.74302, 1.44978, 1.20091
Dipole moment mu (Debye): 1.3855
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1128.3579
Zero-point vibrational energy (Hartree): 0.183725
Internal energy at 0 K (Hartree): -387.088966
Internal energy at 298.15 K (Hartree): -387.080636
Enthalpy at 298.15 K (Hartree): -387.079692
Free energy at 298.15 K (Hartree): -387.121787
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -2037.4809349151
Atomization energy at 298.15 K (kcal/mol): -2050.9184126411
Atomization enthalpy at 298.15 K (kcal/mol): -2062.773312669
Atomization free energy at 298.15 K (kcal/mol): -1895.450547855