Molecule SMILES: CC12CCC1C1CC1O2
Rotational constants A, B, C (GHz): 2.61144, 1.80541, 1.41646
Dipole moment mu (Debye): 1.2684
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1015.722
Zero-point vibrational energy (Hartree): 0.183648
Internal energy at 0 K (Hartree): -387.075105
Internal energy at 298.15 K (Hartree): -387.067362
Enthalpy at 298.15 K (Hartree): -387.066418
Free energy at 298.15 K (Hartree): -387.106855
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -2028.7830326661
Atomization energy at 298.15 K (kcal/mol): -2042.5888581751
Atomization enthalpy at 298.15 K (kcal/mol): -2054.443758203
Atomization free energy at 298.15 K (kcal/mol): -1886.0805834671