Molecule SMILES: OC1C2CC2C2CC12O
Rotational constants A, B, C (GHz): 2.40487, 1.79746, 1.3321
Dipole moment mu (Debye): 1.5754
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1009.9251
Zero-point vibrational energy (Hartree): 0.1598
Internal energy at 0 K (Hartree): -422.993281
Internal energy at 298.15 K (Hartree): -422.985222
Enthalpy at 298.15 K (Hartree): -422.984278
Free energy at 298.15 K (Hartree): -423.025318
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1841.1045034011
Atomization energy at 298.15 K (kcal/mol): -1852.9343030691
Atomization enthalpy at 298.15 K (kcal/mol): -1863.603211087
Atomization free energy at 298.15 K (kcal/mol): -1711.6970873851