Molecule SMILES: CC12CC(CCCC1)O2
Rotational constants A, B, C (GHz): 2.61192, 1.63323, 1.25691
Dipole moment mu (Debye): 1.4731
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1114.6035
Zero-point vibrational energy (Hartree): 0.208113
Internal energy at 0 K (Hartree): -388.305471
Internal energy at 298.15 K (Hartree): -388.297316
Enthalpy at 298.15 K (Hartree): -388.296372
Free energy at 298.15 K (Hartree): -388.337376
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -2172.9971510461
Atomization energy at 298.15 K (kcal/mol): -2188.3215483351
Atomization enthalpy at 298.15 K (kcal/mol): -2201.362440373
Atomization free energy at 298.15 K (kcal/mol): -2017.0210039701