Molecule SMILES: CC12CCC(C1)CCO2
Rotational constants A, B, C (GHz): 2.4306, 1.75811, 1.4506
Dipole moment mu (Debye): 1.265
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1049.8699
Zero-point vibrational energy (Hartree): 0.209042
Internal energy at 0 K (Hartree): -388.323651
Internal energy at 298.15 K (Hartree): -388.315836
Enthalpy at 298.15 K (Hartree): -388.314892
Free energy at 298.15 K (Hartree): -388.355145
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -2184.405264666
Atomization energy at 298.15 K (kcal/mol): -2199.9430150151
Atomization enthalpy at 298.15 K (kcal/mol): -2212.983907053
Atomization free energy at 298.15 K (kcal/mol): -2028.1712113911