Molecule SMILES: CC1C(C)C11CCC1O
Rotational constants A, B, C (GHz): 2.31575, 1.2023, 1.14249
Dipole moment mu (Debye): 1.4983
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1281.6427
Zero-point vibrational energy (Hartree): 0.204399
Internal energy at 0 K (Hartree): -388.272493
Internal energy at 298.15 K (Hartree): -388.262395
Enthalpy at 298.15 K (Hartree): -388.261451
Free energy at 298.15 K (Hartree): -388.307196
Heat capacity at 298.15 K (cal/mol K): 37.97
Atomization energy at 0 K (kcal/mol): -2152.3031592441
Atomization energy at 298.15 K (kcal/mol): -2166.4083065461
Atomization enthalpy at 298.15 K (kcal/mol): -2179.449198584
Atomization free energy at 298.15 K (kcal/mol): -1998.08278235