Molecule SMILES: O=CCC12CC1CC=C2
Rotational constants A, B, C (GHz): 3.8123, 1.04492, 0.92296
Dipole moment mu (Debye): 2.9227
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1290.3724
Zero-point vibrational energy (Hartree): 0.15903
Internal energy at 0 K (Hartree): -385.898024
Internal energy at 298.15 K (Hartree): -385.889742
Enthalpy at 298.15 K (Hartree): -385.888798
Free energy at 298.15 K (Hartree): -385.931748
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1918.0057313511
Atomization energy at 298.15 K (kcal/mol): -1929.6962240211
Atomization enthalpy at 298.15 K (kcal/mol): -1940.365132039
Atomization free energy at 298.15 K (kcal/mol): -1789.91294669