Molecule SMILES: COC1CC(C)C(C)O1
Rotational constants A, B, C (GHz): 2.90207, 1.157, 1.01684
Dipole moment mu (Debye): 0.7438
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1318.5498
Zero-point vibrational energy (Hartree): 0.20515
Internal energy at 0 K (Hartree): -425.442947
Internal energy at 298.15 K (Hartree): -425.433028
Enthalpy at 298.15 K (Hartree): -425.432084
Free energy at 298.15 K (Hartree): -425.477713
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -2122.5887255671
Atomization energy at 298.15 K (kcal/mol): -2136.805569471
Atomization enthalpy at 298.15 K (kcal/mol): -2149.846461509
Atomization free energy at 298.15 K (kcal/mol): -1968.1518580681