Molecule SMILES: COCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.2607, 1.02376, 0.98021
Dipole moment mu (Debye): 0.9993
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1341.5793
Zero-point vibrational energy (Hartree): 0.183089
Internal energy at 0 K (Hartree): -387.072439
Internal energy at 298.15 K (Hartree): -387.063692
Enthalpy at 298.15 K (Hartree): -387.062748
Free energy at 298.15 K (Hartree): -387.106645
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -2027.110093672
Atomization energy at 298.15 K (kcal/mol): -2040.285900145
Atomization enthalpy at 298.15 K (kcal/mol): -2052.140800173
Atomization free energy at 298.15 K (kcal/mol): -1885.948806577