Molecule SMILES: COC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.27955, 1.63418, 1.42371
Dipole moment mu (Debye): 1.0
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 980.3116
Zero-point vibrational energy (Hartree): 0.159889
Internal energy at 0 K (Hartree): -385.800088
Internal energy at 298.15 K (Hartree): -385.792845
Enthalpy at 298.15 K (Hartree): -385.791901
Free energy at 298.15 K (Hartree): -385.831718
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1856.5500099271
Atomization energy at 298.15 K (kcal/mol): -1868.892484448
Atomization enthalpy at 298.15 K (kcal/mol): -1879.561392466
Atomization free energy at 298.15 K (kcal/mol): -1727.1432214201