Molecule SMILES: C1CC11CCC2CC1O2
Rotational constants A, B, C (GHz): 2.98292, 1.55317, 1.35975
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1044.9876
Zero-point vibrational energy (Hartree): 0.185291
Internal energy at 0 K (Hartree): -387.069862
Internal energy at 298.15 K (Hartree): -387.062468
Enthalpy at 298.15 K (Hartree): -387.061523
Free energy at 298.15 K (Hartree): -387.101428
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -2025.4930029791
Atomization energy at 298.15 K (kcal/mol): -2039.5178291291
Atomization enthalpy at 298.15 K (kcal/mol): -2051.372101648
Atomization free energy at 298.15 K (kcal/mol): -1882.6750921241