Molecule SMILES: OC12CC1CC=CC2
Rotational constants A, B, C (GHz): 3.43605, 2.03206, 1.54947
Dipole moment mu (Debye): 1.2516
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 865.5364
Zero-point vibrational energy (Hartree): 0.154609
Internal energy at 0 K (Hartree): -347.803776
Internal energy at 298.15 K (Hartree): -347.796381
Enthalpy at 298.15 K (Hartree): -347.795436
Free energy at 298.15 K (Hartree): -347.835055
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1762.7123140671
Atomization energy at 298.15 K (kcal/mol): -1774.070226967
Atomization enthalpy at 298.15 K (kcal/mol): -1784.14613898
Atomization free energy at 298.15 K (kcal/mol): -1642.2123883061