Molecule SMILES: OC12CC(C1)C21CCC1
Rotational constants A, B, C (GHz): 2.75674, 1.4418, 1.35445
Dipole moment mu (Debye): 1.1558
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1084.747
Zero-point vibrational energy (Hartree): 0.183078
Internal energy at 0 K (Hartree): -387.031935
Internal energy at 298.15 K (Hartree): -387.023792
Enthalpy at 298.15 K (Hartree): -387.022847
Free energy at 298.15 K (Hartree): -387.064391
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -2001.693469136
Atomization energy at 298.15 K (kcal/mol): -2015.2482910451
Atomization enthalpy at 298.15 K (kcal/mol): -2027.102563564
Atomization free energy at 298.15 K (kcal/mol): -1859.4340412911