Molecule SMILES: CC12CC1CCCCO2
Rotational constants A, B, C (GHz): 2.39962, 1.58051, 1.17511
Dipole moment mu (Debye): 1.2037
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1167.2926
Zero-point vibrational energy (Hartree): 0.207425
Internal energy at 0 K (Hartree): -388.292869
Internal energy at 298.15 K (Hartree): -388.284318
Enthalpy at 298.15 K (Hartree): -388.283374
Free energy at 298.15 K (Hartree): -388.32534
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -2165.0892826281
Atomization energy at 298.15 K (kcal/mol): -2180.1651863531
Atomization enthalpy at 298.15 K (kcal/mol): -2193.206078391
Atomization free energy at 298.15 K (kcal/mol): -2009.4683056461