Molecule SMILES: O=CC1=CCC2CC1C2
Rotational constants A, B, C (GHz): 3.27363, 1.34247, 1.12231
Dipole moment mu (Debye): 3.5225
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1122.2007
Zero-point vibrational energy (Hartree): 0.161554
Internal energy at 0 K (Hartree): -385.908348
Internal energy at 298.15 K (Hartree): -385.901043
Enthalpy at 298.15 K (Hartree): -385.900099
Free energy at 298.15 K (Hartree): -385.940072
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1924.484134267
Atomization energy at 298.15 K (kcal/mol): -1936.7877032301
Atomization enthalpy at 298.15 K (kcal/mol): -1947.456611248
Atomization free energy at 298.15 K (kcal/mol): -1795.1363316061