Molecule SMILES: COC12CC(C)(C1)CC2
Rotational constants A, B, C (GHz): 3.45131, 1.18475, 1.08782
Dipole moment mu (Debye): 1.0856
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1249.111
Zero-point vibrational energy (Hartree): 0.20613
Internal energy at 0 K (Hartree): -388.284718
Internal energy at 298.15 K (Hartree): -388.27576
Enthalpy at 298.15 K (Hartree): -388.274816
Free energy at 298.15 K (Hartree): -388.317887
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2159.974456769
Atomization energy at 298.15 K (kcal/mol): -2174.7949643311
Atomization enthalpy at 298.15 K (kcal/mol): -2187.835856369
Atomization free energy at 298.15 K (kcal/mol): -2004.791481069