Molecule SMILES: OC1C2C3CC3CC12O
Rotational constants A, B, C (GHz): 2.43097, 1.71817, 1.35532
Dipole moment mu (Debye): 1.9928
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1015.1802
Zero-point vibrational energy (Hartree): 0.159705
Internal energy at 0 K (Hartree): -422.988818
Internal energy at 298.15 K (Hartree): -422.980743
Enthalpy at 298.15 K (Hartree): -422.979799
Free energy at 298.15 K (Hartree): -423.020784
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1838.3039307341
Atomization energy at 298.15 K (kcal/mol): -1850.1236902581
Atomization enthalpy at 298.15 K (kcal/mol): -1860.792598276
Atomization free energy at 298.15 K (kcal/mol): -1708.851961579