Molecule SMILES: OC12C3CC11CCC2C31
Rotational constants A, B, C (GHz): 2.60693, 2.00422, 1.7443
Dipole moment mu (Debye): 1.2022
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 897.421
Zero-point vibrational energy (Hartree): 0.161283
Internal energy at 0 K (Hartree): -385.81397
Internal energy at 298.15 K (Hartree): -385.807085
Enthalpy at 298.15 K (Hartree): -385.806141
Free energy at 298.15 K (Hartree): -385.844674
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1865.261089865
Atomization energy at 298.15 K (kcal/mol): -1877.8282126081
Atomization enthalpy at 298.15 K (kcal/mol): -1888.497120626
Atomization free energy at 298.15 K (kcal/mol): -1735.273228024