Molecule SMILES: OC1C2C3CC3C1C2O
Rotational constants A, B, C (GHz): 2.70745, 1.68636, 1.32862
Dipole moment mu (Debye): 2.1705
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1004.9398
Zero-point vibrational energy (Hartree): 0.160842
Internal energy at 0 K (Hartree): -422.971228
Internal energy at 298.15 K (Hartree): -422.963594
Enthalpy at 298.15 K (Hartree): -422.96265
Free energy at 298.15 K (Hartree): -423.002712
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -1827.2660474241
Atomization energy at 298.15 K (kcal/mol): -1839.3625384171
Atomization enthalpy at 298.15 K (kcal/mol): -1850.031446435
Atomization free energy at 298.15 K (kcal/mol): -1697.5116189311