Molecule SMILES: COCC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.09672, 0.90335, 0.87838
Dipole moment mu (Debye): 0.9531
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1466.9785
Zero-point vibrational energy (Hartree): 0.207643
Internal energy at 0 K (Hartree): -388.269112
Internal energy at 298.15 K (Hartree): -388.260421
Enthalpy at 298.15 K (Hartree): -388.259477
Free energy at 298.15 K (Hartree): -388.302975
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -2150.1815513151
Atomization energy at 298.15 K (kcal/mol): -2165.16960378
Atomization enthalpy at 298.15 K (kcal/mol): -2178.210495818
Atomization free energy at 298.15 K (kcal/mol): -1995.434066861