Molecule SMILES: COC1OC(C)C2CC12
Rotational constants A, B, C (GHz): 2.79364, 1.33308, 1.04621
Dipole moment mu (Debye): 1.2311
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1231.393
Zero-point vibrational energy (Hartree): 0.182434
Internal energy at 0 K (Hartree): -424.220811
Internal energy at 298.15 K (Hartree): -424.211878
Enthalpy at 298.15 K (Hartree): -424.210934
Free energy at 298.15 K (Hartree): -424.254491
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1983.5390062571
Atomization energy at 298.15 K (kcal/mol): -1996.597468547
Atomization enthalpy at 298.15 K (kcal/mol): -2008.452368575
Atomization free energy at 298.15 K (kcal/mol): -1841.791625756