Molecule SMILES: CC12CCC1CCO2
Rotational constants A, B, C (GHz): 2.75067, 2.35134, 1.78576
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 858.1916
Zero-point vibrational energy (Hartree): 0.17845
Internal energy at 0 K (Hartree): -349.012641
Internal energy at 298.15 K (Hartree): -349.00521
Enthalpy at 298.15 K (Hartree): -349.004266
Free energy at 298.15 K (Hartree): -349.044076
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1893.434361438
Atomization energy at 298.15 K (kcal/mol): -1906.546789502
Atomization enthalpy at 298.15 K (kcal/mol): -1917.809321034
Atomization free energy at 298.15 K (kcal/mol): -1759.6613653091