Molecule SMILES: CCC1COCC=CC1
Rotational constants A, B, C (GHz): 2.94716, 1.09215, 0.84623
Dipole moment mu (Debye): 1.2271
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1438.5903
Zero-point vibrational energy (Hartree): 0.206758
Internal energy at 0 K (Hartree): -388.294562
Internal energy at 298.15 K (Hartree): -388.285229
Enthalpy at 298.15 K (Hartree): -388.284285
Free energy at 298.15 K (Hartree): -388.328951
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -2166.151655365
Atomization energy at 298.15 K (kcal/mol): -2180.7368470521
Atomization enthalpy at 298.15 K (kcal/mol): -2193.77773909
Atomization free energy at 298.15 K (kcal/mol): -2011.7342406451