Molecule SMILES: COCC1C2CC2C1C
Rotational constants A, B, C (GHz): 2.85321, 1.02587, 0.87771
Dipole moment mu (Debye): 0.7751
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1449.7892
Zero-point vibrational energy (Hartree): 0.205163
Internal energy at 0 K (Hartree): -388.249606
Internal energy at 298.15 K (Hartree): -388.239935
Enthalpy at 298.15 K (Hartree): -388.23899
Free energy at 298.15 K (Hartree): -388.284429
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -2137.9413607611
Atomization energy at 298.15 K (kcal/mol): -2152.314454406
Atomization enthalpy at 298.15 K (kcal/mol): -2165.354718935
Atomization free energy at 298.15 K (kcal/mol): -1983.796284947