Molecule SMILES: O=CC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.41692, 1.50677, 1.32794
Dipole moment mu (Debye): 2.8308
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 984.8737
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -384.68449
Internal energy at 298.15 K (Hartree): -384.677488
Enthalpy at 298.15 K (Hartree): -384.676544
Free energy at 298.15 K (Hartree): -384.715957
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1784.353844459
Atomization energy at 298.15 K (kcal/mol): -1795.0704431611
Atomization enthalpy at 298.15 K (kcal/mol): -1804.553359169
Atomization free energy at 298.15 K (kcal/mol): -1668.2157337571