Molecule SMILES: CCC1CC(O)(CC)C1
Rotational constants A, B, C (GHz): 3.67352, 0.79638, 0.76866
Dipole moment mu (Debye): 1.3174
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1674.8831
Zero-point vibrational energy (Hartree): 0.227069
Internal energy at 0 K (Hartree): -389.495197
Internal energy at 298.15 K (Hartree): -389.484472
Enthalpy at 298.15 K (Hartree): -389.483528
Free energy at 298.15 K (Hartree): -389.53093
Heat capacity at 298.15 K (cal/mol K): 40.488
Atomization energy at 0 K (kcal/mol): -2291.7093036661
Atomization energy at 298.15 K (kcal/mol): -2307.1981083131
Atomization enthalpy at 298.15 K (kcal/mol): -2321.424992361
Atomization free energy at 298.15 K (kcal/mol): -2124.7642992701